(2R)-2-(4-oxo-3-phenylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-phenylpropanamide

C32H31N3O2S — CID 2721881

IUPAC(2R)-2-(4-oxo-3-phenylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-phenylpropanamide
SMILESC[C@@H](Sc1nc2c(c(=O)n1-c1ccccc1)C1(CCCCC1)Cc1ccccc1-2)C(=O)Nc1ccccc1
InChIInChI=1S/C32H31N3O2S/c1-22(29(36)33-24-14-5-2-6-15-24)38-31-34-28-26-18-10-9-13-23(26)21-32(19-11-4-12-20-32)27(28)30(37)35(31)25-16-7-3-8-17-25/h2-3,5-10,13-18,22H,4,11-12,19-21H2,1H3,(H,33,36)/t22-/m1/s1
InChIKeyHLEJBVUCRYJKHV-JOCHJYFZSA-N
MW521.69 g/mol
LogP6.78
Rot. Bonds5

About (2R)-2-(4-oxo-3-phenylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-phenylpropanamide

(2R)-2-(4-oxo-3-phenylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-phenylpropanamide (PubChem CID 2721881) has the molecular formula C32H31N3O2S and a molecular weight of 521.69 g/mol. Its IUPAC name is (2R)-2-(4-oxo-3-phenylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-(4-oxo-3-phenylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-phenylpropanamide
PubChem CID2721881
Molecular FormulaC32H31N3O2S
Molecular Weight521.69 g/mol
Exact Mass521.21
IUPAC Name(2R)-2-(4-oxo-3-phenylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-phenylpropanamide
SMILESC[C@@H](Sc1nc2c(c(=O)n1-c1ccccc1)C1(CCCCC1)Cc1ccccc1-2)C(=O)Nc1ccccc1
InChIInChI=1S/C32H31N3O2S/c1-22(29(36)33-24-14-5-2-6-15-24)38-31-34-28-26-18-10-9-13-23(26)21-32(19-11-4-12-20-32)27(28)30(37)35(31)25-16-7-3-8-17-25/h2-3,5-10,13-18,22H,4,11-12,19-21H2,1H3,(H,33,36)/t22-/m1/s1
InChIKeyHLEJBVUCRYJKHV-JOCHJYFZSA-N
XLogP6.78
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.69
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-oxo-3-phenylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-phenylpropanamide
CID 5062000
(2R)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2595640
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 16532841
N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide
CID 5221655
N-benzhydryl-2-[[(5S)-5-ethyl-5-methyl-4-oxo-3-phenyl-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 2721930
2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide
CID 1126088
(2S)-N-(4-acetamidophenyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanamide
CID 41155155
N-benzyl-2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide
CID 23612512
N-naphthalen-1-yl-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23970506
(2S)-N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621223
(2R)-N-(4-acetamidophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41498459

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-oxo-3-phenylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-phenylpropanamide?
The IUPAC name of (2R)-2-(4-oxo-3-phenylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-phenylpropanamide (CID 2721881) is (2R)-2-(4-oxo-3-phenylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-phenylpropanamide.
What is the SMILES notation for (2R)-2-(4-oxo-3-phenylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-phenylpropanamide?
The canonical SMILES for (2R)-2-(4-oxo-3-phenylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-phenylpropanamide is C[C@@H](Sc1nc2c(c(=O)n1-c1ccccc1)C1(CCCCC1)Cc1ccccc1-2)C(=O)Nc1ccccc1.
What is the InChIKey of (2R)-2-(4-oxo-3-phenylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-phenylpropanamide?
The InChIKey is HLEJBVUCRYJKHV-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H31N3O2S/c1-22(29(36)33-24-14-5-2-6-15-24)38-31-34-28-26-18-10-9-13-23(26)21-32(19-11-4-12-20-32)27(28)30(37)35(31)25-16-7-3-8-17-25/h2-3,5-10,13-18,22H,4,11-12,19-21H2,1H3,(H,33,36)/t22-/m1/s1.
What are the key properties of (2R)-2-(4-oxo-3-phenylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-phenylpropanamide?
(2R)-2-(4-oxo-3-phenylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-phenylpropanamide has a molecular weight of 521.69 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-oxo-3-phenylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-phenylpropanamide is sourced from PubChem (CID 2721881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).