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

C21H18ClN3O4S — CID 3142415

IUPACmethyl 2-[[5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)Nc2ccc(Cl)cc2)=C(C)N1
InChIInChI=1S/C21H18ClN3O4S/c1-12-18(20(27)25-14-7-5-13(22)6-8-14)19(16-4-3-9-29-16)15(10-23)21(24-12)30-11-17(26)28-2/h3-9,19,24H,11H2,1-2H3,(H,25,27)
InChIKeyDZSJGFAOXXPURB-UHFFFAOYSA-N
MW443.91 g/mol
LogP4.17
Rot. Bonds6

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

methyl 2-[[5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate (PubChem CID 3142415) has the molecular formula C21H18ClN3O4S and a molecular weight of 443.91 g/mol. Its IUPAC name is methyl 2-[[5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
PubChem CID3142415
Molecular FormulaC21H18ClN3O4S
Molecular Weight443.91 g/mol
Exact Mass443.07
IUPAC Namemethyl 2-[[5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)Nc2ccc(Cl)cc2)=C(C)N1
InChIInChI=1S/C21H18ClN3O4S/c1-12-18(20(27)25-14-7-5-13(22)6-8-14)19(16-4-3-9-29-16)15(10-23)21(24-12)30-11-17(26)28-2/h3-9,19,24H,11H2,1-2H3,(H,25,27)
InChIKeyDZSJGFAOXXPURB-UHFFFAOYSA-N
XLogP4.17
TPSA104.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
prop-2-enyl 6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 3267504
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
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
5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 2853346
methyl 2-[[(4S)-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1378259
ethyl 4-[[(4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate
CID 98232731
ethyl 4-[[(4S)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate
CID 98174698
5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 23804722

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate (CID 3142415) is methyl 2-[[5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate is COC(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)Nc2ccc(Cl)cc2)=C(C)N1.
What is the InChIKey of methyl 2-[[5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
The InChIKey is DZSJGFAOXXPURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4S/c1-12-18(20(27)25-14-7-5-13(22)6-8-14)19(16-4-3-9-29-16)15(10-23)21(24-12)30-11-17(26)28-2/h3-9,19,24H,11H2,1-2H3,(H,25,27).
What are the key properties of methyl 2-[[5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
methyl 2-[[5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate has a molecular weight of 443.91 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 3142415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).