2-amino-5-cyano-6-[2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-N-phenylpyridine-3-carboxamide

C23H21N5O2S — CID 55392955

IUPAC2-amino-5-cyano-6-[2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-N-phenylpyridine-3-carboxamide
SMILESCN(C)C(=O)C(Sc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)c1ccccc1
InChIInChI=1S/C23H21N5O2S/c1-28(2)23(30)19(15-9-5-3-6-10-15)31-22-16(14-24)13-18(20(25)27-22)21(29)26-17-11-7-4-8-12-17/h3-13,19H,1-2H3,(H2,25,27)(H,26,29)
InChIKeyIVQIVYYERHLCQO-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.71
Rot. Bonds6

About 2-amino-5-cyano-6-[2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-N-phenylpyridine-3-carboxamide

2-amino-5-cyano-6-[2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-N-phenylpyridine-3-carboxamide (PubChem CID 55392955) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-amino-5-cyano-6-[2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-N-phenylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-cyano-6-[2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-N-phenylpyridine-3-carboxamide
PubChem CID55392955
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name2-amino-5-cyano-6-[2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-N-phenylpyridine-3-carboxamide
SMILESCN(C)C(=O)C(Sc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)c1ccccc1
InChIInChI=1S/C23H21N5O2S/c1-28(2)23(30)19(15-9-5-3-6-10-15)31-22-16(14-24)13-18(20(25)27-22)21(29)26-17-11-7-4-8-12-17/h3-13,19H,1-2H3,(H2,25,27)(H,26,29)
InChIKeyIVQIVYYERHLCQO-UHFFFAOYSA-N
XLogP3.71
TPSA112.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-cyano-6-[2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-N-phenylpyridine-3-carboxamide?
The IUPAC name of 2-amino-5-cyano-6-[2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-N-phenylpyridine-3-carboxamide (CID 55392955) is 2-amino-5-cyano-6-[2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-N-phenylpyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-cyano-6-[2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-N-phenylpyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-cyano-6-[2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-N-phenylpyridine-3-carboxamide is CN(C)C(=O)C(Sc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)c1ccccc1.
What is the InChIKey of 2-amino-5-cyano-6-[2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-N-phenylpyridine-3-carboxamide?
The InChIKey is IVQIVYYERHLCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-28(2)23(30)19(15-9-5-3-6-10-15)31-22-16(14-24)13-18(20(25)27-22)21(29)26-17-11-7-4-8-12-17/h3-13,19H,1-2H3,(H2,25,27)(H,26,29).
What are the key properties of 2-amino-5-cyano-6-[2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-N-phenylpyridine-3-carboxamide?
2-amino-5-cyano-6-[2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-N-phenylpyridine-3-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-cyano-6-[2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-N-phenylpyridine-3-carboxamide is sourced from PubChem (CID 55392955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).