(2S)-N-(3-methoxyphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C22H25N3O3S — CID 9360732

IUPAC(2S)-N-(3-methoxyphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOc1cccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CC(C)C)c1
InChIInChI=1S/C22H25N3O3S/c1-14(2)13-25-21(27)18-10-5-6-11-19(18)24-22(25)29-15(3)20(26)23-16-8-7-9-17(12-16)28-4/h5-12,14-15H,13H2,1-4H3,(H,23,26)/t15-/m0/s1
InChIKeyXLWNRCWFDBEQJK-HNNXBMFYSA-N
MW411.53 g/mol
LogP4.18
Rot. Bonds7

About (2S)-N-(3-methoxyphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2S)-N-(3-methoxyphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 9360732) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (2S)-N-(3-methoxyphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3-methoxyphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID9360732
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(2S)-N-(3-methoxyphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOc1cccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CC(C)C)c1
InChIInChI=1S/C22H25N3O3S/c1-14(2)13-25-21(27)18-10-5-6-11-19(18)24-22(25)29-15(3)20(26)23-16-8-7-9-17(12-16)28-4/h5-12,14-15H,13H2,1-4H3,(H,23,26)/t15-/m0/s1
InChIKeyXLWNRCWFDBEQJK-HNNXBMFYSA-N
XLogP4.18
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methoxyphenyl)propanamide
CID 9329570
(2R)-N-(3-methoxyphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 42156454
(2R)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2595640
(2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 7455812
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2610942
(2R)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxyphenyl)-2-phenylacetamide
CID 40940383
3-(2-methylpropyl)-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-4-one
CID 3635647
(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 8000202
N-carbamoyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 3994935
(2S)-N-(3,5-dimethoxyphenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 31228875
(2S)-N-(2-methoxyphenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7713139
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-pyridin-4-ylpropanamide
CID 23858762

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-methoxyphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(3-methoxyphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 9360732) is (2S)-N-(3-methoxyphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(3-methoxyphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(3-methoxyphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is COc1cccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CC(C)C)c1.
What is the InChIKey of (2S)-N-(3-methoxyphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is XLWNRCWFDBEQJK-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-14(2)13-25-21(27)18-10-5-6-11-19(18)24-22(25)29-15(3)20(26)23-16-8-7-9-17(12-16)28-4/h5-12,14-15H,13H2,1-4H3,(H,23,26)/t15-/m0/s1.
What are the key properties of (2S)-N-(3-methoxyphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2S)-N-(3-methoxyphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 411.53 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-methoxyphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 9360732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).