(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methoxyphenyl)propanamide

C22H25N3O3S — CID 9329570

IUPAC(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methoxyphenyl)propanamide
SMILESCCCCn1c(S[C@@H](C)C(=O)Nc2cccc(OC)c2)nc2ccccc2c1=O
InChIInChI=1S/C22H25N3O3S/c1-4-5-13-25-21(27)18-11-6-7-12-19(18)24-22(25)29-15(2)20(26)23-16-9-8-10-17(14-16)28-3/h6-12,14-15H,4-5,13H2,1-3H3,(H,23,26)/t15-/m0/s1
InChIKeyWWUYBCHTNWLGEC-HNNXBMFYSA-N
MW411.53 g/mol
LogP4.32
Rot. Bonds8

About (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methoxyphenyl)propanamide

(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methoxyphenyl)propanamide (PubChem CID 9329570) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methoxyphenyl)propanamide
PubChem CID9329570
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methoxyphenyl)propanamide
SMILESCCCCn1c(S[C@@H](C)C(=O)Nc2cccc(OC)c2)nc2ccccc2c1=O
InChIInChI=1S/C22H25N3O3S/c1-4-5-13-25-21(27)18-11-6-7-12-19(18)24-22(25)29-15(2)20(26)23-16-9-8-10-17(14-16)28-3/h6-12,14-15H,4-5,13H2,1-3H3,(H,23,26)/t15-/m0/s1
InChIKeyWWUYBCHTNWLGEC-HNNXBMFYSA-N
XLogP4.32
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(3-methoxyphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 42156454
(2S)-N-(3-methoxyphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 9360732
N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 46619223
(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 8000202
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(phenylcarbamoyl)propanamide
CID 46668535
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 42989782
(2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 7455812
(2S)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 2575254
(2R)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxyphenyl)-2-phenylacetamide
CID 40940383
(2R)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2595640
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide
CID 46618069
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide
CID 46618063

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methoxyphenyl)propanamide?
The IUPAC name of (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methoxyphenyl)propanamide (CID 9329570) is (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methoxyphenyl)propanamide is CCCCn1c(S[C@@H](C)C(=O)Nc2cccc(OC)c2)nc2ccccc2c1=O.
What is the InChIKey of (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methoxyphenyl)propanamide?
The InChIKey is WWUYBCHTNWLGEC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-4-5-13-25-21(27)18-11-6-7-12-19(18)24-22(25)29-15(2)20(26)23-16-9-8-10-17(14-16)28-3/h6-12,14-15H,4-5,13H2,1-3H3,(H,23,26)/t15-/m0/s1.
What are the key properties of (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methoxyphenyl)propanamide?
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methoxyphenyl)propanamide has a molecular weight of 411.53 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 9329570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).