methyl 2-[[2-[[(4S)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetyl]amino]benzoate

C24H23N3O6S — CID 42486030

IUPACmethyl 2-[[2-[[(4S)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSC1=C(C#N)[C@H](c2ccc(OC)c(OC)c2)CC(=O)N1
InChIInChI=1S/C24H23N3O6S/c1-31-19-9-8-14(10-20(19)32-2)16-11-21(28)27-23(17(16)12-25)34-13-22(29)26-18-7-5-4-6-15(18)24(30)33-3/h4-10,16H,11,13H2,1-3H3,(H,26,29)(H,27,28)/t16-/m0/s1
InChIKeyHRRCEUPSERTLJE-INIZCTEOSA-N
MW481.53 g/mol
LogP3.20
Rot. Bonds8

About methyl 2-[[2-[[(4S)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[(4S)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 42486030) has the molecular formula C24H23N3O6S and a molecular weight of 481.53 g/mol. Its IUPAC name is methyl 2-[[2-[[(4S)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[(4S)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID42486030
Molecular FormulaC24H23N3O6S
Molecular Weight481.53 g/mol
Exact Mass481.13
IUPAC Namemethyl 2-[[2-[[(4S)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSC1=C(C#N)[C@H](c2ccc(OC)c(OC)c2)CC(=O)N1
InChIInChI=1S/C24H23N3O6S/c1-31-19-9-8-14(10-20(19)32-2)16-11-21(28)27-23(17(16)12-25)34-13-22(29)26-18-7-5-4-6-15(18)24(30)33-3/h4-10,16H,11,13H2,1-3H3,(H,26,29)(H,27,28)/t16-/m0/s1
InChIKeyHRRCEUPSERTLJE-INIZCTEOSA-N
XLogP3.20
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[[(4S)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetyl]amino]benzoate 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

2-[[(4R)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2138794
2-[[(4S)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2138797
2-[[5-cyano-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3142253
2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126317281
N-(4-bromophenyl)-2-[[5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3142289
2-[[(4S)-5-cyano-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 41316154
2-[[5-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 2908759
2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 126322470
2-[[(4R)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126309029
2-[[(4R)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1050739
2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3794607
2-[[5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 3342159

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[(4S)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[(4S)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetyl]amino]benzoate (CID 42486030) is methyl 2-[[2-[[(4S)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[(4S)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[(4S)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSC1=C(C#N)[C@H](c2ccc(OC)c(OC)c2)CC(=O)N1.
What is the InChIKey of methyl 2-[[2-[[(4S)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is HRRCEUPSERTLJE-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23N3O6S/c1-31-19-9-8-14(10-20(19)32-2)16-11-21(28)27-23(17(16)12-25)34-13-22(29)26-18-7-5-4-6-15(18)24(30)33-3/h4-10,16H,11,13H2,1-3H3,(H,26,29)(H,27,28)/t16-/m0/s1.
What are the key properties of methyl 2-[[2-[[(4S)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[(4S)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 481.53 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[(4S)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 42486030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).