(2S)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide

C32H29N3O3S — CID 2126879

IUPAC(2S)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
SMILESCC(C)c1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(Oc4ccccc4)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C32H29N3O3S/c1-21(2)23-13-17-25(18-14-23)35-31(37)28-11-7-8-12-29(28)34-32(35)39-22(3)30(36)33-24-15-19-27(20-16-24)38-26-9-5-4-6-10-26/h4-22H,1-3H3,(H,33,36)/t22-/m0/s1
InChIKeyYZHSSEUOXFMNBO-QFIPXVFZSA-N
MW535.67 g/mol
LogP7.42
Rot. Bonds8

About (2S)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide

(2S)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide (PubChem CID 2126879) has the molecular formula C32H29N3O3S and a molecular weight of 535.67 g/mol. Its IUPAC name is (2S)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
PubChem CID2126879
Molecular FormulaC32H29N3O3S
Molecular Weight535.67 g/mol
Exact Mass535.19
IUPAC Name(2S)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
SMILESCC(C)c1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(Oc4ccccc4)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C32H29N3O3S/c1-21(2)23-13-17-25(18-14-23)35-31(37)28-11-7-8-12-29(28)34-32(35)39-22(3)30(36)33-24-15-19-27(20-16-24)38-26-9-5-4-6-10-26/h4-22H,1-3H3,(H,33,36)/t22-/m0/s1
InChIKeyYZHSSEUOXFMNBO-QFIPXVFZSA-N
XLogP7.42
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
(2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
CID 26517105
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16503913
(2R)-N-(4-acetamidophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41498459
(2R)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2595640
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide
CID 24558844
(2S)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 2575254
(2R)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 8980651
(2S)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 8980654
N-(4-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16531953
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 16532841
(2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41467449

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide (CID 2126879) is (2S)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide is CC(C)c1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(Oc4ccccc4)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of (2S)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide?
The InChIKey is YZHSSEUOXFMNBO-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H29N3O3S/c1-21(2)23-13-17-25(18-14-23)35-31(37)28-11-7-8-12-29(28)34-32(35)39-22(3)30(36)33-24-15-19-27(20-16-24)38-26-9-5-4-6-10-26/h4-22H,1-3H3,(H,33,36)/t22-/m0/s1.
What are the key properties of (2S)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide?
(2S)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide has a molecular weight of 535.67 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide is sourced from PubChem (CID 2126879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).