N-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]pyridine-3-carboxamide

C23H23N5O2S — CID 23942098

IUPACN-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]pyridine-3-carboxamide
SMILESCc1ccc(C2C(C#N)=C(N)N(NC(=O)c3cccnc3)C3=C2C(=O)CC(C)(C)C3)s1
InChIInChI=1S/C23H23N5O2S/c1-13-6-7-18(31-13)19-15(11-24)21(25)28(27-22(30)14-5-4-8-26-12-14)16-9-23(2,3)10-17(29)20(16)19/h4-8,12,19H,9-10,25H2,1-3H3,(H,27,30)
InChIKeyCYWMIQGSRYBEAC-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.53
Rot. Bonds3

About N-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]pyridine-3-carboxamide

N-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]pyridine-3-carboxamide (PubChem CID 23942098) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is N-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]pyridine-3-carboxamide
PubChem CID23942098
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC NameN-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]pyridine-3-carboxamide
SMILESCc1ccc(C2C(C#N)=C(N)N(NC(=O)c3cccnc3)C3=C2C(=O)CC(C)(C)C3)s1
InChIInChI=1S/C23H23N5O2S/c1-13-6-7-18(31-13)19-15(11-24)21(25)28(27-22(30)14-5-4-8-26-12-14)16-9-23(2,3)10-17(29)20(16)19/h4-8,12,19H,9-10,25H2,1-3H3,(H,27,30)
InChIKeyCYWMIQGSRYBEAC-UHFFFAOYSA-N
XLogP3.53
TPSA112.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]pyridine-3-carboxamide (CID 23942098) is N-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]pyridine-3-carboxamide is Cc1ccc(C2C(C#N)=C(N)N(NC(=O)c3cccnc3)C3=C2C(=O)CC(C)(C)C3)s1.
What is the InChIKey of N-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]pyridine-3-carboxamide?
The InChIKey is CYWMIQGSRYBEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-13-6-7-18(31-13)19-15(11-24)21(25)28(27-22(30)14-5-4-8-26-12-14)16-9-23(2,3)10-17(29)20(16)19/h4-8,12,19H,9-10,25H2,1-3H3,(H,27,30).
What are the key properties of N-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]pyridine-3-carboxamide?
N-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]pyridine-3-carboxamide has a molecular weight of 433.54 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 23942098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).