(2S)-2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide

C20H19ClN4O3S — CID 25486842

IUPAC(2S)-2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Sc1nc2cc(Cl)ccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C20H19ClN4O3S/c1-11-4-7-14(8-5-11)25-18(27)15-9-6-13(21)10-16(15)23-20(25)29-12(2)17(26)24-19(28)22-3/h4-10,12H,1-3H3,(H2,22,24,26,28)/t12-/m0/s1
InChIKeyFFVNVLSIXMFDSN-LBPRGKRZSA-N
MW430.92 g/mol
LogP3.28
Rot. Bonds4

About (2S)-2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide

(2S)-2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide (PubChem CID 25486842) has the molecular formula C20H19ClN4O3S and a molecular weight of 430.92 g/mol. Its IUPAC name is (2S)-2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
PubChem CID25486842
Molecular FormulaC20H19ClN4O3S
Molecular Weight430.92 g/mol
Exact Mass430.09
IUPAC Name(2S)-2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Sc1nc2cc(Cl)ccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C20H19ClN4O3S/c1-11-4-7-14(8-5-11)25-18(27)15-9-6-13(21)10-16(15)23-20(25)29-12(2)17(26)24-19(28)22-3/h4-10,12H,1-3H3,(H2,22,24,26,28)/t12-/m0/s1
InChIKeyFFVNVLSIXMFDSN-LBPRGKRZSA-N
XLogP3.28
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 3409635
N-(4-acetamidophenyl)-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16541387
(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide
CID 2648054
(2S)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 7253261
N-carbamoyl-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 42980480
(2R)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 7896158
(2S)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 7418914
(2R)-2-[7-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7907993
(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2669698
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23743281
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 24650827

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide (CID 25486842) is (2S)-2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@H](C)Sc1nc2cc(Cl)ccc2c(=O)n1-c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide?
The InChIKey is FFVNVLSIXMFDSN-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19ClN4O3S/c1-11-4-7-14(8-5-11)25-18(27)15-9-6-13(21)10-16(15)23-20(25)29-12(2)17(26)24-19(28)22-3/h4-10,12H,1-3H3,(H2,22,24,26,28)/t12-/m0/s1.
What are the key properties of (2S)-2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide?
(2S)-2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide has a molecular weight of 430.92 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 25486842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).