2-methylpropyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C25H29NO3S2 — CID 2905981

IUPAC2-methylpropyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCc1ccc(C2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(c2cccs2)C3)s1
InChIInChI=1S/C25H29NO3S2/c1-5-17-8-9-21(31-17)24-22(25(28)29-13-14(2)3)15(4)26-18-11-16(12-19(27)23(18)24)20-7-6-10-30-20/h6-10,14,16,24,26H,5,11-13H2,1-4H3
InChIKeyCXSWLZDCNLFVNP-UHFFFAOYSA-N
MW455.65 g/mol
LogP5.93
Rot. Bonds6

About 2-methylpropyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-methylpropyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2905981) has the molecular formula C25H29NO3S2 and a molecular weight of 455.65 g/mol. Its IUPAC name is 2-methylpropyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2905981
Molecular FormulaC25H29NO3S2
Molecular Weight455.65 g/mol
Exact Mass455.16
IUPAC Name2-methylpropyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCc1ccc(C2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(c2cccs2)C3)s1
InChIInChI=1S/C25H29NO3S2/c1-5-17-8-9-21(31-17)24-22(25(28)29-13-14(2)3)15(4)26-18-11-16(12-19(27)23(18)24)20-7-6-10-30-20/h6-10,14,16,24,26H,5,11-13H2,1-4H3
InChIKeyCXSWLZDCNLFVNP-UHFFFAOYSA-N
XLogP5.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methylpropyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl (4S,7S)-4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073489
oxolan-2-ylmethyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2916866
ethyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3146835
2-methylpropyl (4S,7R)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073463
2-methylpropyl (4S,7R)-2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1347547
ethyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1158423
2-ethoxyethyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3146837
2-methylpropyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2919776
methyl (4R,7R)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1039590
benzyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1325557
2-methylpropyl (4R,7S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51506505
propan-2-yl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073394

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-methylpropyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2905981) is 2-methylpropyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCc1ccc(C2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(c2cccs2)C3)s1.
What is the InChIKey of 2-methylpropyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is CXSWLZDCNLFVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3S2/c1-5-17-8-9-21(31-17)24-22(25(28)29-13-14(2)3)15(4)26-18-11-16(12-19(27)23(18)24)20-7-6-10-30-20/h6-10,14,16,24,26H,5,11-13H2,1-4H3.
What are the key properties of 2-methylpropyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-methylpropyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 455.65 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2905981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).