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

C25H29N3O2S2 — CID 2908392

IUPAC2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCSc1sc(C)cc1C1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C25H29N3O2S2/c1-13-7-8-19(26-12-13)28-23(30)20-15(3)27-17-10-25(4,5)11-18(29)22(17)21(20)16-9-14(2)32-24(16)31-6/h7-9,12,21,27H,10-11H2,1-6H3,(H,26,28,30)
InChIKeyCAVDXMPPWTYTTQ-UHFFFAOYSA-N
MW467.66 g/mol
LogP5.72
Rot. Bonds4

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

2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 2908392) has the molecular formula C25H29N3O2S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is 2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID2908392
Molecular FormulaC25H29N3O2S2
Molecular Weight467.66 g/mol
Exact Mass467.17
IUPAC Name2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCSc1sc(C)cc1C1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C25H29N3O2S2/c1-13-7-8-19(26-12-13)28-23(30)20-15(3)27-17-10-25(4,5)11-18(29)22(17)21(20)16-9-14(2)32-24(16)31-6/h7-9,12,21,27H,10-11H2,1-6H3,(H,26,28,30)
InChIKeyCAVDXMPPWTYTTQ-UHFFFAOYSA-N
XLogP5.72
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1348953
(4R)-4-(4-ethoxyphenyl)-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92848385
N-(5-bromo-2-pyridinyl)-2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3301431
N-(5-bromo-2-pyridinyl)-4-(4-ethyl-2-ethylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 46906640
(4R)-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 99657056
(4R)-2-methyl-N-(5-methyl-2-pyridinyl)-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1223831
(4S)-2,7,7-trimethyl-4-(2-methylphenyl)-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1349185
2,7,7-trimethyl-4-(2-methylphenyl)-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2894415
(4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1022543
4-(2-methoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 15992845
2-methyl-N-(5-methyl-2-pyridinyl)-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 4585046
(4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92644546

Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of 2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 2908392) is 2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for 2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for 2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is CSc1sc(C)cc1C1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is CAVDXMPPWTYTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S2/c1-13-7-8-19(26-12-13)28-23(30)20-15(3)27-17-10-25(4,5)11-18(29)22(17)21(20)16-9-14(2)32-24(16)31-6/h7-9,12,21,27H,10-11H2,1-6H3,(H,26,28,30).
What are the key properties of 2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 467.66 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 2908392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).