(2S)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide

C20H20N4O4S — CID 7253261

IUPAC(2S)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C20H20N4O4S/c1-12(17(25)23-19(27)21-2)29-20-22-16-7-5-4-6-15(16)18(26)24(20)13-8-10-14(28-3)11-9-13/h4-12H,1-3H3,(H2,21,23,25,27)/t12-/m0/s1
InChIKeyVVWVRHPBVNEQRE-LBPRGKRZSA-N
MW412.47 g/mol
LogP2.33
Rot. Bonds5

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

(2S)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide (PubChem CID 7253261) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is (2S)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
PubChem CID7253261
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name(2S)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C20H20N4O4S/c1-12(17(25)23-19(27)21-2)29-20-22-16-7-5-4-6-15(16)18(26)24(20)13-8-10-14(28-3)11-9-13/h4-12H,1-3H3,(H2,21,23,25,27)/t12-/m0/s1
InChIKeyVVWVRHPBVNEQRE-LBPRGKRZSA-N
XLogP2.33
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-tert-butyl-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 84880650
(2S)-N-(methylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8873683
(2S)-N-(5-chloro-2-pyridinyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41101121
(2R)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 7896158
(2S)-N-(ethylcarbamoyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2638342
(2S)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 7418914
(2R)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2595640
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 4815367
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide
CID 24558844
2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 4590966
(2S)-2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 25486842
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide (CID 7253261) is (2S)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1.
What is the InChIKey of (2S)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide?
The InChIKey is VVWVRHPBVNEQRE-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-12(17(25)23-19(27)21-2)29-20-22-16-7-5-4-6-15(16)18(26)24(20)13-8-10-14(28-3)11-9-13/h4-12H,1-3H3,(H2,21,23,25,27)/t12-/m0/s1.
What are the key properties of (2S)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide?
(2S)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide has a molecular weight of 412.47 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 7253261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).