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76981-88-9 | 4H-Cyclohepta[b]thiophene-3-carboxylicacid, 2-[(2-chloroacetyl)amino]-5,6,7,8-tetrahydro-, ethyl ester
CAS No: 76981-88-9 Catalog No: AG00579Y MDL No:MFCD00782616
Product Description
Catalog Number:
AG00579Y
Chemical Name:
4H-Cyclohepta[b]thiophene-3-carboxylicacid, 2-[(2-chloroacetyl)amino]-5,6,7,8-tetrahydro-, ethyl ester
CAS Number:
76981-88-9
Molecular Formula:
C14H18ClNO3S
Molecular Weight:
315.8156
MDL Number:
MFCD00782616
IUPAC Name:
ethyl 2-[(2-chloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
InChI:
InChI=1S/C14H18ClNO3S/c1-2-19-14(18)12-9-6-4-3-5-7-10(9)20-13(12)16-11(17)8-15/h2-8H2,1H3,(H,16,17)
InChI Key:
BPXRKUOHWSBUQS-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1c(NC(=O)CCl)sc2c1CCCCC2
Properties
Complexity:
366
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.07g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
315.812g/mol
Monoisotopic Mass:
315.07g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
83.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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