5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)pyridine-3-carboxamide

C20H21N3O4S — CID 2264803

IUPAC5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)pyridine-3-carboxamide
SMILESCc1nc(SCC(=O)c2ccc(O)c(O)c2)c(C#N)c(CC(C)C)c1C(N)=O
InChIInChI=1S/C20H21N3O4S/c1-10(2)6-13-14(8-21)20(23-11(3)18(13)19(22)27)28-9-17(26)12-4-5-15(24)16(25)7-12/h4-5,7,10,24-25H,6,9H2,1-3H3,(H2,22,27)
InChIKeyDRTXCSRDYDTUEB-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.95
Rot. Bonds7

About 5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)pyridine-3-carboxamide

5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)pyridine-3-carboxamide (PubChem CID 2264803) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)pyridine-3-carboxamide
PubChem CID2264803
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)pyridine-3-carboxamide
SMILESCc1nc(SCC(=O)c2ccc(O)c(O)c2)c(C#N)c(CC(C)C)c1C(N)=O
InChIInChI=1S/C20H21N3O4S/c1-10(2)6-13-14(8-21)20(23-11(3)18(13)19(22)27)28-9-17(26)12-4-5-15(24)16(25)7-12/h4-5,7,10,24-25H,6,9H2,1-3H3,(H2,22,27)
InChIKeyDRTXCSRDYDTUEB-UHFFFAOYSA-N
XLogP2.95
TPSA137.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)pyridine-3-carboxamide?
The IUPAC name of 5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)pyridine-3-carboxamide (CID 2264803) is 5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)pyridine-3-carboxamide?
The canonical SMILES for 5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)pyridine-3-carboxamide is Cc1nc(SCC(=O)c2ccc(O)c(O)c2)c(C#N)c(CC(C)C)c1C(N)=O.
What is the InChIKey of 5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)pyridine-3-carboxamide?
The InChIKey is DRTXCSRDYDTUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-10(2)6-13-14(8-21)20(23-11(3)18(13)19(22)27)28-9-17(26)12-4-5-15(24)16(25)7-12/h4-5,7,10,24-25H,6,9H2,1-3H3,(H2,22,27).
What are the key properties of 5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)pyridine-3-carboxamide?
5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)pyridine-3-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-4-(2-methylpropyl)pyridine-3-carboxamide is sourced from PubChem (CID 2264803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).