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1422057-39-3 | 5H-Thieno[2,3-c]pyran-3-carboxylic acid, 2-[[(benzoylamino)thioxomethyl]amino]-4,7-dihydro-5,5-dimethyl-, 1,1-dimethylethyl ester
CAS No: 1422057-39-3 Catalog No: AG001HYM MDL No:
Product Description
Catalog Number:
AG001HYM
Chemical Name:
5H-Thieno[2,3-c]pyran-3-carboxylic acid, 2-[[(benzoylamino)thioxomethyl]amino]-4,7-dihydro-5,5-dimethyl-, 1,1-dimethylethyl ester
CAS Number:
1422057-39-3
Molecular Formula:
C22H26N2O4S2
Molecular Weight:
446.5828
IUPAC Name:
tert-butyl 2-(benzoylcarbamothioylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
InChI:
InChI=1S/C22H26N2O4S2/c1-21(2,3)28-19(26)16-14-11-22(4,5)27-12-15(14)30-18(16)24-20(29)23-17(25)13-9-7-6-8-10-13/h6-10H,11-12H2,1-5H3,(H2,23,24,25,29)
InChI Key:
CFPWOTOHSIAWSD-UHFFFAOYSA-N
SMILES:
S=C(NC(=O)c1ccccc1)Nc1sc2c(c1C(=O)OC(C)(C)C)CC(OC2)(C)C
Properties
Complexity:
671
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
446.133g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
446.58g/mol
Monoisotopic Mass:
446.133g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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