propan-2-yl 2-[[(4S)-3-cyano-5-[(2,4-dichlorophenyl)carbamoyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate

C23H21Cl2N3O4S — CID 51500415

IUPACpropan-2-yl 2-[[(4S)-3-cyano-5-[(2,4-dichlorophenyl)carbamoyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2Cl)[C@H](c2ccco2)C(C#N)=C(SCC(=O)OC(C)C)N1
InChIInChI=1S/C23H21Cl2N3O4S/c1-12(2)32-19(29)11-33-23-15(10-26)21(18-5-4-8-31-18)20(13(3)27-23)22(30)28-17-7-6-14(24)9-16(17)25/h4-9,12,21,27H,11H2,1-3H3,(H,28,30)/t21-/m0/s1
InChIKeyJWTUACIMHFFGOQ-NRFANRHFSA-N
MW506.41 g/mol
LogP5.61
Rot. Bonds7

About propan-2-yl 2-[[(4S)-3-cyano-5-[(2,4-dichlorophenyl)carbamoyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate

propan-2-yl 2-[[(4S)-3-cyano-5-[(2,4-dichlorophenyl)carbamoyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate (PubChem CID 51500415) has the molecular formula C23H21Cl2N3O4S and a molecular weight of 506.41 g/mol. Its IUPAC name is propan-2-yl 2-[[(4S)-3-cyano-5-[(2,4-dichlorophenyl)carbamoyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[(4S)-3-cyano-5-[(2,4-dichlorophenyl)carbamoyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
PubChem CID51500415
Molecular FormulaC23H21Cl2N3O4S
Molecular Weight506.41 g/mol
Exact Mass505.06
IUPAC Namepropan-2-yl 2-[[(4S)-3-cyano-5-[(2,4-dichlorophenyl)carbamoyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2Cl)[C@H](c2ccco2)C(C#N)=C(SCC(=O)OC(C)C)N1
InChIInChI=1S/C23H21Cl2N3O4S/c1-12(2)32-19(29)11-33-23-15(10-26)21(18-5-4-8-31-18)20(13(3)27-23)22(30)28-17-7-6-14(24)9-16(17)25/h4-9,12,21,27H,11H2,1-3H3,(H,28,30)/t21-/m0/s1
InChIKeyJWTUACIMHFFGOQ-NRFANRHFSA-N
XLogP5.61
TPSA104.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.41
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 2-[[(4S)-3-cyano-5-[(2,4-dichlorophenyl)carbamoyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate 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

methyl 2-[[5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 3142415
ethyl 2-[[(4R)-5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1134839
6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 4601220
butyl 2-[[5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 3142413
ethyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1121521
(4R)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 51451773
benzyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 51447643
(4S)-6-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 98367919
ethyl 4-[[(4S)-6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate
CID 98319728
(4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 51398632
6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 5132450
6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-N-(2,6-dimethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 18590517

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(4S)-3-cyano-5-[(2,4-dichlorophenyl)carbamoyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[(4S)-3-cyano-5-[(2,4-dichlorophenyl)carbamoyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate (CID 51500415) is propan-2-yl 2-[[(4S)-3-cyano-5-[(2,4-dichlorophenyl)carbamoyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[(4S)-3-cyano-5-[(2,4-dichlorophenyl)carbamoyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[(4S)-3-cyano-5-[(2,4-dichlorophenyl)carbamoyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate is CC1=C(C(=O)Nc2ccc(Cl)cc2Cl)[C@H](c2ccco2)C(C#N)=C(SCC(=O)OC(C)C)N1.
What is the InChIKey of propan-2-yl 2-[[(4S)-3-cyano-5-[(2,4-dichlorophenyl)carbamoyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
The InChIKey is JWTUACIMHFFGOQ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21Cl2N3O4S/c1-12(2)32-19(29)11-33-23-15(10-26)21(18-5-4-8-31-18)20(13(3)27-23)22(30)28-17-7-6-14(24)9-16(17)25/h4-9,12,21,27H,11H2,1-3H3,(H,28,30)/t21-/m0/s1.
What are the key properties of propan-2-yl 2-[[(4S)-3-cyano-5-[(2,4-dichlorophenyl)carbamoyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
propan-2-yl 2-[[(4S)-3-cyano-5-[(2,4-dichlorophenyl)carbamoyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate has a molecular weight of 506.41 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[(4S)-3-cyano-5-[(2,4-dichlorophenyl)carbamoyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 51500415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).