(2S)-N-(2-acetylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C25H22N4O3S — CID 27947547

IUPAC(2S)-N-(2-acetylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCC(=O)c1ccccc1NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(C)cn1
InChIInChI=1S/C25H22N4O3S/c1-15-12-13-22(26-14-15)29-24(32)19-9-5-7-11-21(19)28-25(29)33-17(3)23(31)27-20-10-6-4-8-18(20)16(2)30/h4-14,17H,1-3H3,(H,27,31)/t17-/m0/s1
InChIKeyUDWSVVAWRDVJBE-KRWDZBQOSA-N
MW458.54 g/mol
LogP4.41
Rot. Bonds6

About (2S)-N-(2-acetylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2S)-N-(2-acetylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 27947547) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is (2S)-N-(2-acetylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-acetylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID27947547
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name(2S)-N-(2-acetylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCC(=O)c1ccccc1NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(C)cn1
InChIInChI=1S/C25H22N4O3S/c1-15-12-13-22(26-14-15)29-24(32)19-9-5-7-11-21(19)28-25(29)33-17(3)23(31)27-20-10-6-4-8-18(20)16(2)30/h4-14,17H,1-3H3,(H,27,31)/t17-/m0/s1
InChIKeyUDWSVVAWRDVJBE-KRWDZBQOSA-N
XLogP4.41
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 40584034
2-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]benzamide
CID 23914651
N-(2-acetylphenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46624608
N-(2,5-dimethylphenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23743285
2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one
CID 30338506
(2S)-N-carbamoyl-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 40572030
N-naphthalen-1-yl-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23970506
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
(2R)-N-(4-acetamidophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41498459
2-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanoylamino]benzamide
CID 23942562
N-[(2S)-butan-2-yl]-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40583990
(2S)-N-(2-acetylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 40667482

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-acetylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(2-acetylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 27947547) is (2S)-N-(2-acetylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2-acetylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2-acetylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is CC(=O)c1ccccc1NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(C)cn1.
What is the InChIKey of (2S)-N-(2-acetylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is UDWSVVAWRDVJBE-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-15-12-13-22(26-14-15)29-24(32)19-9-5-7-11-21(19)28-25(29)33-17(3)23(31)27-20-10-6-4-8-18(20)16(2)30/h4-14,17H,1-3H3,(H,27,31)/t17-/m0/s1.
What are the key properties of (2S)-N-(2-acetylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2S)-N-(2-acetylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 458.54 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-acetylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 27947547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).