(4S)-4-(3-chlorophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid

C30H24ClNO3S — CID 169303573

IUPAC(4S)-4-(3-chlorophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid
SMILESO=C(O)C12C[C@@H](c3cccc(Cl)c3)C1Sc1c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n12
InChIInChI=1S/C30H24ClNO3S/c31-22-9-4-8-20(14-22)24-16-30(29(34)35)27(24)36-28-26(18-11-12-18)21(15-25(33)32(28)30)13-19-7-3-6-17-5-1-2-10-23(17)19/h1-10,14-15,18,24,27H,11-13,16H2,(H,34,35)/t24-,27?,30?/m0/s1
InChIKeySYRJDPWKWUWMDK-LMRVFMMHSA-N
MW514.05 g/mol
LogP6.56
Rot. Bonds5

About (4S)-4-(3-chlorophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid

(4S)-4-(3-chlorophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid (PubChem CID 169303573) has the molecular formula C30H24ClNO3S and a molecular weight of 514.05 g/mol. Its IUPAC name is (4S)-4-(3-chlorophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-(3-chlorophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid
PubChem CID169303573
Molecular FormulaC30H24ClNO3S
Molecular Weight514.05 g/mol
Exact Mass513.12
IUPAC Name(4S)-4-(3-chlorophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid
SMILESO=C(O)C12C[C@@H](c3cccc(Cl)c3)C1Sc1c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n12
InChIInChI=1S/C30H24ClNO3S/c31-22-9-4-8-20(14-22)24-16-30(29(34)35)27(24)36-28-26(18-11-12-18)21(15-25(33)32(28)30)13-19-7-3-6-17-5-1-2-10-23(17)19/h1-10,14-15,18,24,27H,11-13,16H2,(H,34,35)/t24-,27?,30?/m0/s1
InChIKeySYRJDPWKWUWMDK-LMRVFMMHSA-N
XLogP6.56
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.05
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-4-(3-chlorophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-(3-aminophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid
CID 169303533
methyl (2R,3R)-8-cyclopropyl-2-methyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 16732067
ethyl (3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 144746410
(3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid
CID 25107980
8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-N-phenyl-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 86280664
(3R)-8-cyclopropyl-N-ethoxy-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 175870936
(3R)-8-cyclopropyl-N-(3-ethylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 86345112
8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
CID 46901429
8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 123701508
(3R)-8-cyclopropyl-N-(3-methoxyphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 86344926
[(3R)-3-(3-chlorophenyl)pyrrolidin-1-yl]-[1-(naphthalen-1-ylmethyl)triazol-4-yl]methanone
CID 26407162
1-[(3-chlorophenyl)methyl]naphthalene
CID 173131881

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-chlorophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid?
The IUPAC name of (4S)-4-(3-chlorophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid (CID 169303573) is (4S)-4-(3-chlorophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid.
What is the SMILES notation for (4S)-4-(3-chlorophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid?
The canonical SMILES for (4S)-4-(3-chlorophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid is O=C(O)C12C[C@@H](c3cccc(Cl)c3)C1Sc1c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n12.
What is the InChIKey of (4S)-4-(3-chlorophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid?
The InChIKey is SYRJDPWKWUWMDK-LMRVFMMHSA-N. The full InChI is InChI=1S/C30H24ClNO3S/c31-22-9-4-8-20(14-22)24-16-30(29(34)35)27(24)36-28-26(18-11-12-18)21(15-25(33)32(28)30)13-19-7-3-6-17-5-1-2-10-23(17)19/h1-10,14-15,18,24,27H,11-13,16H2,(H,34,35)/t24-,27?,30?/m0/s1.
What are the key properties of (4S)-4-(3-chlorophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid?
(4S)-4-(3-chlorophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid has a molecular weight of 514.05 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-chlorophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid is sourced from PubChem (CID 169303573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).