2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C28H27N3O2S — CID 5013975

IUPAC2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cn2)C(c2sccc2C)C2=C(CC(c3ccccc3)CC2=O)N1
InChIInChI=1S/C28H27N3O2S/c1-16-9-10-23(29-15-16)31-28(33)24-18(3)30-21-13-20(19-7-5-4-6-8-19)14-22(32)25(21)26(24)27-17(2)11-12-34-27/h4-12,15,20,26,30H,13-14H2,1-3H3,(H,29,31,33)
InChIKeyLCIHBDHIEMSISD-UHFFFAOYSA-N
MW469.61 g/mol
LogP5.76
Rot. Bonds4

About 2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 5013975) has the molecular formula C28H27N3O2S and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID5013975
Molecular FormulaC28H27N3O2S
Molecular Weight469.61 g/mol
Exact Mass469.18
IUPAC Name2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cn2)C(c2sccc2C)C2=C(CC(c3ccccc3)CC2=O)N1
InChIInChI=1S/C28H27N3O2S/c1-16-9-10-23(29-15-16)31-28(33)24-18(3)30-21-13-20(19-7-5-4-6-8-19)14-22(32)25(21)26(24)27-17(2)11-12-34-27/h4-12,15,20,26,30H,13-14H2,1-3H3,(H,29,31,33)
InChIKeyLCIHBDHIEMSISD-UHFFFAOYSA-N
XLogP5.76
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of 2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 5013975) is 2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for 2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for 2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccc(C)cn2)C(c2sccc2C)C2=C(CC(c3ccccc3)CC2=O)N1.
What is the InChIKey of 2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is LCIHBDHIEMSISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2S/c1-16-9-10-23(29-15-16)31-28(33)24-18(3)30-21-13-20(19-7-5-4-6-8-19)14-22(32)25(21)26(24)27-17(2)11-12-34-27/h4-12,15,20,26,30H,13-14H2,1-3H3,(H,29,31,33).
What are the key properties of 2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 5013975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).