2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide

C23H25N3O2S — CID 2893467

IUPAC2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)n2)C(c2cccs2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C23H25N3O2S/c1-13-7-5-9-18(24-13)26-22(28)19-14(2)25-15-11-23(3,4)12-16(27)20(15)21(19)17-8-6-10-29-17/h5-10,21,25H,11-12H2,1-4H3,(H,24,26,28)
InChIKeyRODLVZKFHBMSEW-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.69
Rot. Bonds3

About 2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide

2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 2893467) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID2893467
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)n2)C(c2cccs2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C23H25N3O2S/c1-13-7-5-9-18(24-13)26-22(28)19-14(2)25-15-11-23(3,4)12-16(27)20(15)21(19)17-8-6-10-29-17/h5-10,21,25H,11-12H2,1-4H3,(H,24,26,28)
InChIKeyRODLVZKFHBMSEW-UHFFFAOYSA-N
XLogP4.69
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of 2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 2893467) is 2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for 2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for 2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide is CC1=C(C(=O)Nc2cccc(C)n2)C(c2cccs2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is RODLVZKFHBMSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-13-7-5-9-18(24-13)26-22(28)19-14(2)25-15-11-23(3,4)12-16(27)20(15)21(19)17-8-6-10-29-17/h5-10,21,25H,11-12H2,1-4H3,(H,24,26,28).
What are the key properties of 2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 2893467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).