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

C19H23NO3S — CID 3146829

IUPAC2-methylpropyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccsc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C19H23NO3S/c1-11(2)9-23-19(22)16-12(3)20-14-5-4-6-15(21)18(14)17(16)13-7-8-24-10-13/h7-8,10-11,17,20H,4-6,9H2,1-3H3
InChIKeyTWZNZPQNHHVXSK-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.92
Rot. Bonds4

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

2-methylpropyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3146829) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 2-methylpropyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3146829
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name2-methylpropyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccsc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C19H23NO3S/c1-11(2)9-23-19(22)16-12(3)20-14-5-4-6-15(21)18(14)17(16)13-7-8-24-10-13/h7-8,10-11,17,20H,4-6,9H2,1-3H3
InChIKeyTWZNZPQNHHVXSK-UHFFFAOYSA-N
XLogP3.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-methylpropyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3146829) is 2-methylpropyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-methylpropyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2ccsc2)C2=C(CCCC2=O)N1.
What is the InChIKey of 2-methylpropyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is TWZNZPQNHHVXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-11(2)9-23-19(22)16-12(3)20-14-5-4-6-15(21)18(14)17(16)13-7-8-24-10-13/h7-8,10-11,17,20H,4-6,9H2,1-3H3.
What are the key properties of 2-methylpropyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-methylpropyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 345.46 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3146829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).