2-benzylsulfanyl-4-(5-bromothiophen-2-yl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide

C26H22BrN3O2S2 — CID 91245142

IUPAC2-benzylsulfanyl-4-(5-bromothiophen-2-yl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
SMILES[C-]#[N+]C1C(SCc2ccccc2)=NC(C)=C(C(=O)Nc2ccccc2OC)C1c1ccc(Br)s1
InChIInChI=1S/C26H22BrN3O2S2/c1-16-22(25(31)30-18-11-7-8-12-19(18)32-3)23(20-13-14-21(27)34-20)24(28-2)26(29-16)33-15-17-9-5-4-6-10-17/h4-14,23-24H,15H2,1,3H3,(H,30,31)
InChIKeyZRSINISLWZKHSQ-UHFFFAOYSA-N
MW552.52 g/mol
LogP7.15
Rot. Bonds6

About 2-benzylsulfanyl-4-(5-bromothiophen-2-yl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide

2-benzylsulfanyl-4-(5-bromothiophen-2-yl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide (PubChem CID 91245142) has the molecular formula C26H22BrN3O2S2 and a molecular weight of 552.52 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(5-bromothiophen-2-yl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(5-bromothiophen-2-yl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
PubChem CID91245142
Molecular FormulaC26H22BrN3O2S2
Molecular Weight552.52 g/mol
Exact Mass551.03
IUPAC Name2-benzylsulfanyl-4-(5-bromothiophen-2-yl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
SMILES[C-]#[N+]C1C(SCc2ccccc2)=NC(C)=C(C(=O)Nc2ccccc2OC)C1c1ccc(Br)s1
InChIInChI=1S/C26H22BrN3O2S2/c1-16-22(25(31)30-18-11-7-8-12-19(18)32-3)23(20-13-14-21(27)34-20)24(28-2)26(29-16)33-15-17-9-5-4-6-10-17/h4-14,23-24H,15H2,1,3H3,(H,30,31)
InChIKeyZRSINISLWZKHSQ-UHFFFAOYSA-N
XLogP7.15
TPSA55.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.52
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-(2-chlorophenyl)-3-isocyano-2-[(4-isocyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
CID 91199399
4-(2,4-difluorophenyl)-2-ethylsulfanyl-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
CID 91126777
3-isocyano-N-(2-methoxyphenyl)-2,6-dimethyl-4-(2-prop-2-enoxyphenyl)-3,4-dihydropyridine-5-carboxamide
CID 91144473
3-cyano-4-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]-3,4-dihydropyridine-5-carboxamide
CID 91425064
2-butylsulfanyl-3-cyano-N,4-bis(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
CID 91283570
(4S)-3-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-6-methyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide
CID 7080004
3-benzylsulfanyl-N-(2-methoxyphenyl)propanamide
CID 8797275
(4R)-3-cyano-N-(2-methoxyphenyl)-6-methyl-2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-3,4-dihydropyridine-5-carboxamide
CID 134715953
(4S)-2-benzylsulfanyl-4-(3-methoxy-4-methylphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 126000957
2-(benzylamino)-N-(2-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 53152845
(7S)-2-benzylsulfanyl-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136883158
methyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1071074

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(5-bromothiophen-2-yl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide?
The IUPAC name of 2-benzylsulfanyl-4-(5-bromothiophen-2-yl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide (CID 91245142) is 2-benzylsulfanyl-4-(5-bromothiophen-2-yl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-4-(5-bromothiophen-2-yl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-4-(5-bromothiophen-2-yl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide is [C-]#[N+]C1C(SCc2ccccc2)=NC(C)=C(C(=O)Nc2ccccc2OC)C1c1ccc(Br)s1.
What is the InChIKey of 2-benzylsulfanyl-4-(5-bromothiophen-2-yl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide?
The InChIKey is ZRSINISLWZKHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O2S2/c1-16-22(25(31)30-18-11-7-8-12-19(18)32-3)23(20-13-14-21(27)34-20)24(28-2)26(29-16)33-15-17-9-5-4-6-10-17/h4-14,23-24H,15H2,1,3H3,(H,30,31).
What are the key properties of 2-benzylsulfanyl-4-(5-bromothiophen-2-yl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide?
2-benzylsulfanyl-4-(5-bromothiophen-2-yl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide has a molecular weight of 552.52 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(5-bromothiophen-2-yl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide is sourced from PubChem (CID 91245142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).