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Home > Nitro Compounds > 139418-53-4
139418-53-4 | 4(1H)-Quinazolinone, 2,3-dihydro-3-[2-[4-(4-nitrobenzoyl)-1-piperidinyl]ethyl]-2-thioxo-
CAS No: 139418-53-4 Catalog No: AG001B01 MDL No:
Product Description
Catalog Number:
AG001B01
Chemical Name:
4(1H)-Quinazolinone, 2,3-dihydro-3-[2-[4-(4-nitrobenzoyl)-1-piperidinyl]ethyl]-2-thioxo-
CAS Number:
139418-53-4
Molecular Formula:
C22H22N4O4S
Molecular Weight:
438.4995
IUPAC Name:
3-[2-[4-(4-nitrobenzoyl)piperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
InChI:
InChI=1S/C22H22N4O4S/c27-20(15-5-7-17(8-6-15)26(29)30)16-9-11-24(12-10-16)13-14-25-21(28)18-3-1-2-4-19(18)23-22(25)31/h1-8,16H,9-14H2,(H,23,31)
InChI Key:
KKJOXLNCYXBXRS-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)[N+](=O)[O-])C1CCN(CC1)CCn1c(=S)[nH]c2c(c1=O)cccc2
Properties
Complexity:
711
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
438.136g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
438.502g/mol
Monoisotopic Mass:
438.136g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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