(2S)-N-cyclopentyl-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C24H27N3O2S — CID 2631681

IUPAC(2S)-N-cyclopentyl-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCc1ccc(-n2c(S[C@@H](C)C(=O)NC3CCCC3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C24H27N3O2S/c1-15-12-13-19(14-16(15)2)27-23(29)20-10-6-7-11-21(20)26-24(27)30-17(3)22(28)25-18-8-4-5-9-18/h6-7,10-14,17-18H,4-5,8-9H2,1-3H3,(H,25,28)/t17-/m0/s1
InChIKeyWWENIMWKCJBLQY-KRWDZBQOSA-N
MW421.57 g/mol
LogP4.54
Rot. Bonds5

About (2S)-N-cyclopentyl-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2S)-N-cyclopentyl-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 2631681) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID2631681
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name(2S)-N-cyclopentyl-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCc1ccc(-n2c(S[C@@H](C)C(=O)NC3CCCC3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C24H27N3O2S/c1-15-12-13-19(14-16(15)2)27-23(29)20-10-6-7-11-21(20)26-24(27)30-17(3)22(28)25-18-8-4-5-9-18/h6-7,10-14,17-18H,4-5,8-9H2,1-3H3,(H,25,28)/t17-/m0/s1
InChIKeyWWENIMWKCJBLQY-KRWDZBQOSA-N
XLogP4.54
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-cyclopentyl-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7501251
(2S)-N-cyclopentyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2631822
(2S)-N-cyclopentyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2631950
N-cyclopentyl-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 3949503
N-cyclohexyl-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylpropanamide
CID 42735167
(2S)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7419965
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 16531959
3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
CID 7845428
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46617387
N-(4-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16531953
N-cyclopropyl-2-[3-(9-ethylcarbazol-3-yl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 42977783
N-(2,3-dichlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16531873

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 2631681) is (2S)-N-cyclopentyl-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is Cc1ccc(-n2c(S[C@@H](C)C(=O)NC3CCCC3)nc3ccccc3c2=O)cc1C.
What is the InChIKey of (2S)-N-cyclopentyl-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is WWENIMWKCJBLQY-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-15-12-13-19(14-16(15)2)27-23(29)20-10-6-7-11-21(20)26-24(27)30-17(3)22(28)25-18-8-4-5-9-18/h6-7,10-14,17-18H,4-5,8-9H2,1-3H3,(H,25,28)/t17-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2S)-N-cyclopentyl-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 421.57 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 2631681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).