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

C20H16N4O3S — CID 135783424

IUPAC(4S)-5-(iminomethylidene)-2-methyl-4-(3-nitrophenyl)-N-phenyl-6-sulfanylidene-3,4-dihydropyridine-3-carboxamide
SMILESCC1=NC(=S)C(=C=N)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)Nc1ccccc1
InChIInChI=1S/C20H16N4O3S/c1-12-17(19(25)23-14-7-3-2-4-8-14)18(16(11-21)20(28)22-12)13-6-5-9-15(10-13)24(26)27/h2-10,17-18,21H,1H3,(H,23,25)/t17?,18-/m0/s1
InChIKeyVEEQHVMCMNXYMU-ZVAWYAOSSA-N
MW392.44 g/mol
LogP3.91
Rot. Bonds4

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

(4S)-5-(iminomethylidene)-2-methyl-4-(3-nitrophenyl)-N-phenyl-6-sulfanylidene-3,4-dihydropyridine-3-carboxamide (PubChem CID 135783424) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is (4S)-5-(iminomethylidene)-2-methyl-4-(3-nitrophenyl)-N-phenyl-6-sulfanylidene-3,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name(4S)-5-(iminomethylidene)-2-methyl-4-(3-nitrophenyl)-N-phenyl-6-sulfanylidene-3,4-dihydropyridine-3-carboxamide
PubChem CID135783424
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name(4S)-5-(iminomethylidene)-2-methyl-4-(3-nitrophenyl)-N-phenyl-6-sulfanylidene-3,4-dihydropyridine-3-carboxamide
SMILESCC1=NC(=S)C(=C=N)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)Nc1ccccc1
InChIInChI=1S/C20H16N4O3S/c1-12-17(19(25)23-14-7-3-2-4-8-14)18(16(11-21)20(28)22-12)13-6-5-9-15(10-13)24(26)27/h2-10,17-18,21H,1H3,(H,23,25)/t17?,18-/m0/s1
InChIKeyVEEQHVMCMNXYMU-ZVAWYAOSSA-N
XLogP3.91
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile
CID 7458878
(4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one
CID 7241233
3-ethyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid
CID 57041012
(4S)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3-carboxylic acid
CID 88690075
(15S,16S)-16-[(3-nitrophenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 6990180
trans-(1R,3R)-2,2-dichloro-N-(3-nitrophenyl)-3-phenylcyclopropane-1-carboxamide
CID 2267020
2-[[3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]-2-phenylacetic acid
CID 54101820
4-(2,4-dihydroxyphenyl)-2-hydrazinyl-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide
CID 91937039
dimethyl 6-carbamoyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57141825
5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937167
methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 91025167
2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7458714

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(iminomethylidene)-2-methyl-4-(3-nitrophenyl)-N-phenyl-6-sulfanylidene-3,4-dihydropyridine-3-carboxamide?
The IUPAC name of (4S)-5-(iminomethylidene)-2-methyl-4-(3-nitrophenyl)-N-phenyl-6-sulfanylidene-3,4-dihydropyridine-3-carboxamide (CID 135783424) is (4S)-5-(iminomethylidene)-2-methyl-4-(3-nitrophenyl)-N-phenyl-6-sulfanylidene-3,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for (4S)-5-(iminomethylidene)-2-methyl-4-(3-nitrophenyl)-N-phenyl-6-sulfanylidene-3,4-dihydropyridine-3-carboxamide?
The canonical SMILES for (4S)-5-(iminomethylidene)-2-methyl-4-(3-nitrophenyl)-N-phenyl-6-sulfanylidene-3,4-dihydropyridine-3-carboxamide is CC1=NC(=S)C(=C=N)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)Nc1ccccc1.
What is the InChIKey of (4S)-5-(iminomethylidene)-2-methyl-4-(3-nitrophenyl)-N-phenyl-6-sulfanylidene-3,4-dihydropyridine-3-carboxamide?
The InChIKey is VEEQHVMCMNXYMU-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H16N4O3S/c1-12-17(19(25)23-14-7-3-2-4-8-14)18(16(11-21)20(28)22-12)13-6-5-9-15(10-13)24(26)27/h2-10,17-18,21H,1H3,(H,23,25)/t17?,18-/m0/s1.
What are the key properties of (4S)-5-(iminomethylidene)-2-methyl-4-(3-nitrophenyl)-N-phenyl-6-sulfanylidene-3,4-dihydropyridine-3-carboxamide?
(4S)-5-(iminomethylidene)-2-methyl-4-(3-nitrophenyl)-N-phenyl-6-sulfanylidene-3,4-dihydropyridine-3-carboxamide has a molecular weight of 392.44 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(iminomethylidene)-2-methyl-4-(3-nitrophenyl)-N-phenyl-6-sulfanylidene-3,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 135783424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).