N-carbamoyl-3-methyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide

C21H22N4O3S — CID 42978093

IUPACN-carbamoyl-3-methyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
SMILESCc1ccccc1-n1c(SC(C(=O)NC(N)=O)C(C)C)nc2ccccc2c1=O
InChIInChI=1S/C21H22N4O3S/c1-12(2)17(18(26)24-20(22)28)29-21-23-15-10-6-5-9-14(15)19(27)25(21)16-11-7-4-8-13(16)3/h4-12,17H,1-3H3,(H3,22,24,26,28)
InChIKeyJBMRNFBXFQJTFN-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.01
Rot. Bonds5

About N-carbamoyl-3-methyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide

N-carbamoyl-3-methyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide (PubChem CID 42978093) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-carbamoyl-3-methyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide.

Molecular Properties

Compound NameN-carbamoyl-3-methyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
PubChem CID42978093
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-carbamoyl-3-methyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
SMILESCc1ccccc1-n1c(SC(C(=O)NC(N)=O)C(C)C)nc2ccccc2c1=O
InChIInChI=1S/C21H22N4O3S/c1-12(2)17(18(26)24-20(22)28)29-21-23-15-10-6-5-9-14(15)19(27)25(21)16-11-7-4-8-13(16)3/h4-12,17H,1-3H3,(H3,22,24,26,28)
InChIKeyJBMRNFBXFQJTFN-UHFFFAOYSA-N
XLogP3.01
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-carbamoyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4316904
(2S)-N-carbamoyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 7438596
(2S)-N-(methylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8873683
(2S)-N-carbamoyl-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide
CID 2638425
(2S)-N-carbamoyl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 41133809
2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide
CID 24570009
(2S)-N-(ethylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2638357
(2S)-N-carbamoyl-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-3-methylbutanamide
CID 7855393
(2S)-N-cyclopentyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2631822
(2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7419008
(2S)-N-carbamoyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 7803396
(2R)-N-carbamoyl-3-methyl-2-(4-methylquinolin-2-yl)sulfanylbutanamide
CID 41328404

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-3-methyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide?
The IUPAC name of N-carbamoyl-3-methyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide (CID 42978093) is N-carbamoyl-3-methyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide.
What is the SMILES notation for N-carbamoyl-3-methyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide?
The canonical SMILES for N-carbamoyl-3-methyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide is Cc1ccccc1-n1c(SC(C(=O)NC(N)=O)C(C)C)nc2ccccc2c1=O.
What is the InChIKey of N-carbamoyl-3-methyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide?
The InChIKey is JBMRNFBXFQJTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-12(2)17(18(26)24-20(22)28)29-21-23-15-10-6-5-9-14(15)19(27)25(21)16-11-7-4-8-13(16)3/h4-12,17H,1-3H3,(H3,22,24,26,28).
What are the key properties of N-carbamoyl-3-methyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide?
N-carbamoyl-3-methyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide has a molecular weight of 410.50 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-3-methyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide is sourced from PubChem (CID 42978093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).