(2R)-N-carbamoyl-2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C19H17ClN4O4S — CID 2081402

IUPAC(2R)-N-carbamoyl-2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-n2c(S[C@H](C)C(=O)NC(N)=O)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C19H17ClN4O4S/c1-10(16(25)23-18(21)27)29-19-22-14-6-4-3-5-12(14)17(26)24(19)11-7-8-15(28-2)13(20)9-11/h3-10H,1-2H3,(H3,21,23,25,27)/t10-/m1/s1
InChIKeyHBLYCOCMVRPVGP-SNVBAGLBSA-N
MW432.89 g/mol
LogP2.72
Rot. Bonds5

About (2R)-N-carbamoyl-2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2R)-N-carbamoyl-2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 2081402) has the molecular formula C19H17ClN4O4S and a molecular weight of 432.89 g/mol. Its IUPAC name is (2R)-N-carbamoyl-2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-carbamoyl-2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID2081402
Molecular FormulaC19H17ClN4O4S
Molecular Weight432.89 g/mol
Exact Mass432.07
IUPAC Name(2R)-N-carbamoyl-2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-n2c(S[C@H](C)C(=O)NC(N)=O)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C19H17ClN4O4S/c1-10(16(25)23-18(21)27)29-19-22-14-6-4-3-5-12(14)17(26)24(19)11-7-8-15(28-2)13(20)9-11/h3-10H,1-2H3,(H3,21,23,25,27)/t10-/m1/s1
InChIKeyHBLYCOCMVRPVGP-SNVBAGLBSA-N
XLogP2.72
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2680991
(2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 26501054
(2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 2081584
(2S)-N-carbamoyl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 41133809
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16538583
(2R)-2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2615391
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)propanamide
CID 16538573
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)propanamide
CID 46617294
N-(3,4-difluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46617297
(2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 41103974
N-carbamoyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4316904
(2S)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 7253261

Frequently Asked Questions

What is the IUPAC name of (2R)-N-carbamoyl-2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-carbamoyl-2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 2081402) is (2R)-N-carbamoyl-2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-carbamoyl-2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-carbamoyl-2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is COc1ccc(-n2c(S[C@H](C)C(=O)NC(N)=O)nc3ccccc3c2=O)cc1Cl.
What is the InChIKey of (2R)-N-carbamoyl-2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is HBLYCOCMVRPVGP-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H17ClN4O4S/c1-10(16(25)23-18(21)27)29-19-22-14-6-4-3-5-12(14)17(26)24(19)11-7-8-15(28-2)13(20)9-11/h3-10H,1-2H3,(H3,21,23,25,27)/t10-/m1/s1.
What are the key properties of (2R)-N-carbamoyl-2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2R)-N-carbamoyl-2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 432.89 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-carbamoyl-2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 2081402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).