6-amino-4-(4-chlorophenyl)-5-cyano-N-(4-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carboxamide

C20H17ClN4O2S — CID 3992824

IUPAC6-amino-4-(4-chlorophenyl)-5-cyano-N-(4-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2C(=S)NC(N)=C(C#N)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H17ClN4O2S/c1-27-14-8-6-13(7-9-14)24-19(26)17-16(11-2-4-12(21)5-3-11)15(10-22)18(23)25-20(17)28/h2-9,16-17H,23H2,1H3,(H,24,26)(H,25,28)
InChIKeyYIPBQLCCGTZQDW-UHFFFAOYSA-N
MW412.90 g/mol
LogP3.31
Rot. Bonds4

About 6-amino-4-(4-chlorophenyl)-5-cyano-N-(4-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carboxamide

6-amino-4-(4-chlorophenyl)-5-cyano-N-(4-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carboxamide (PubChem CID 3992824) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is 6-amino-4-(4-chlorophenyl)-5-cyano-N-(4-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-4-(4-chlorophenyl)-5-cyano-N-(4-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carboxamide
PubChem CID3992824
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC Name6-amino-4-(4-chlorophenyl)-5-cyano-N-(4-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2C(=S)NC(N)=C(C#N)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H17ClN4O2S/c1-27-14-8-6-13(7-9-14)24-19(26)17-16(11-2-4-12(21)5-3-11)15(10-22)18(23)25-20(17)28/h2-9,16-17H,23H2,1H3,(H,24,26)(H,25,28)
InChIKeyYIPBQLCCGTZQDW-UHFFFAOYSA-N
XLogP3.31
TPSA100.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(4-chlorophenyl)-5-cyano-N-(4-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carboxamide?
The IUPAC name of 6-amino-4-(4-chlorophenyl)-5-cyano-N-(4-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carboxamide (CID 3992824) is 6-amino-4-(4-chlorophenyl)-5-cyano-N-(4-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carboxamide.
What is the SMILES notation for 6-amino-4-(4-chlorophenyl)-5-cyano-N-(4-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carboxamide?
The canonical SMILES for 6-amino-4-(4-chlorophenyl)-5-cyano-N-(4-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carboxamide is COc1ccc(NC(=O)C2C(=S)NC(N)=C(C#N)C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 6-amino-4-(4-chlorophenyl)-5-cyano-N-(4-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carboxamide?
The InChIKey is YIPBQLCCGTZQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c1-27-14-8-6-13(7-9-14)24-19(26)17-16(11-2-4-12(21)5-3-11)15(10-22)18(23)25-20(17)28/h2-9,16-17H,23H2,1H3,(H,24,26)(H,25,28).
What are the key properties of 6-amino-4-(4-chlorophenyl)-5-cyano-N-(4-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carboxamide?
6-amino-4-(4-chlorophenyl)-5-cyano-N-(4-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carboxamide has a molecular weight of 412.90 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(4-chlorophenyl)-5-cyano-N-(4-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carboxamide is sourced from PubChem (CID 3992824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).