(4S)-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide

C26H20BrN3O3S — CID 1076773

IUPAC(4S)-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccco2)C(C#N)=C(SCC(=O)c2cccc(Br)c2)N1
InChIInChI=1S/C26H20BrN3O3S/c1-16-23(25(32)30-19-9-3-2-4-10-19)24(22-11-6-12-33-22)20(14-28)26(29-16)34-15-21(31)17-7-5-8-18(27)13-17/h2-13,24,29H,15H2,1H3,(H,30,32)/t24-/m0/s1
InChIKeyRRNSSXVSDIPARL-DEOSSOPVSA-N
MW534.44 g/mol
LogP5.99
Rot. Bonds7

About (4S)-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide

(4S)-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 1076773) has the molecular formula C26H20BrN3O3S and a molecular weight of 534.44 g/mol. Its IUPAC name is (4S)-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name(4S)-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
PubChem CID1076773
Molecular FormulaC26H20BrN3O3S
Molecular Weight534.44 g/mol
Exact Mass533.04
IUPAC Name(4S)-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccco2)C(C#N)=C(SCC(=O)c2cccc(Br)c2)N1
InChIInChI=1S/C26H20BrN3O3S/c1-16-23(25(32)30-19-9-3-2-4-10-19)24(22-11-6-12-33-22)20(14-28)26(29-16)34-15-21(31)17-7-5-8-18(27)13-17/h2-13,24,29H,15H2,1H3,(H,30,32)/t24-/m0/s1
InChIKeyRRNSSXVSDIPARL-DEOSSOPVSA-N
XLogP5.99
TPSA95.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.44
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide with MolForge

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Related Compounds

5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 2853346
ethyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1121521
5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 15327260
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
6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 4610466
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
(4S)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 1314969
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
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
6-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 5112768
ethyl 2-[[(4R)-5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1134839
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of (4S)-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (CID 1076773) is (4S)-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for (4S)-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for (4S)-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccco2)C(C#N)=C(SCC(=O)c2cccc(Br)c2)N1.
What is the InChIKey of (4S)-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is RRNSSXVSDIPARL-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H20BrN3O3S/c1-16-23(25(32)30-19-9-3-2-4-10-19)24(22-11-6-12-33-22)20(14-28)26(29-16)34-15-21(31)17-7-5-8-18(27)13-17/h2-13,24,29H,15H2,1H3,(H,30,32)/t24-/m0/s1.
What are the key properties of (4S)-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
(4S)-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 534.44 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 1076773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).