5-(iminomethylidene)-4-(4-methoxyphenyl)-2-methyl-N-phenyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxamide

C21H19N3O2S — CID 176527269

IUPAC5-(iminomethylidene)-4-(4-methoxyphenyl)-2-methyl-N-phenyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxamide
SMILESCOc1ccc(C2C(=C=N)C(=S)NC(C)=C2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H19N3O2S/c1-13-18(20(25)24-15-6-4-3-5-7-15)19(17(12-22)21(27)23-13)14-8-10-16(26-2)11-9-14/h3-11,19,22H,1-2H3,(H,23,27)(H,24,25)
InChIKeyCOOPWVLNYWPQDN-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.80
Rot. Bonds4

About 5-(iminomethylidene)-4-(4-methoxyphenyl)-2-methyl-N-phenyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxamide

5-(iminomethylidene)-4-(4-methoxyphenyl)-2-methyl-N-phenyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxamide (PubChem CID 176527269) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 5-(iminomethylidene)-4-(4-methoxyphenyl)-2-methyl-N-phenyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name5-(iminomethylidene)-4-(4-methoxyphenyl)-2-methyl-N-phenyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxamide
PubChem CID176527269
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name5-(iminomethylidene)-4-(4-methoxyphenyl)-2-methyl-N-phenyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxamide
SMILESCOc1ccc(C2C(=C=N)C(=S)NC(C)=C2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H19N3O2S/c1-13-18(20(25)24-15-6-4-3-5-7-15)19(17(12-22)21(27)23-13)14-8-10-16(26-2)11-9-14/h3-11,19,22H,1-2H3,(H,23,27)(H,24,25)
InChIKeyCOOPWVLNYWPQDN-UHFFFAOYSA-N
XLogP3.80
TPSA74.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-4-(4-methoxyphenyl)-2-methyl-N-phenyl-1,4-dihydroquinoline-3-carboxamide
CID 139228043
4-(4-chlorophenyl)-2,6-dimethyl-3-N,5-N-diphenyl-1,4-dihydropyridine-3,5-dicarboxamide
CID 991929
4-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866744
N-(2-fluorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 16957471
N-(3-chlorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2874890
4-(4-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carbothioamide
CID 82018033
(4R)-4-[4-(dimethylamino)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111525
4-(4-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142904
5-hydroxy-2-methyl-N,4-diphenyl-1,4-dihydroquinoline-3-carboxamide
CID 139228042
4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 23917015
4-(4-methoxyphenyl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 3555878
(4S)-N-(2-methoxyphenyl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 996833

Frequently Asked Questions

What is the IUPAC name of 5-(iminomethylidene)-4-(4-methoxyphenyl)-2-methyl-N-phenyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 5-(iminomethylidene)-4-(4-methoxyphenyl)-2-methyl-N-phenyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxamide (CID 176527269) is 5-(iminomethylidene)-4-(4-methoxyphenyl)-2-methyl-N-phenyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 5-(iminomethylidene)-4-(4-methoxyphenyl)-2-methyl-N-phenyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 5-(iminomethylidene)-4-(4-methoxyphenyl)-2-methyl-N-phenyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxamide is COc1ccc(C2C(=C=N)C(=S)NC(C)=C2C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 5-(iminomethylidene)-4-(4-methoxyphenyl)-2-methyl-N-phenyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxamide?
The InChIKey is COOPWVLNYWPQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-13-18(20(25)24-15-6-4-3-5-7-15)19(17(12-22)21(27)23-13)14-8-10-16(26-2)11-9-14/h3-11,19,22H,1-2H3,(H,23,27)(H,24,25).
What are the key properties of 5-(iminomethylidene)-4-(4-methoxyphenyl)-2-methyl-N-phenyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxamide?
5-(iminomethylidene)-4-(4-methoxyphenyl)-2-methyl-N-phenyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(iminomethylidene)-4-(4-methoxyphenyl)-2-methyl-N-phenyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 176527269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).