3-acetyl-1-cyclopropyl-7-(6,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxyquinolin-4-one

C25H27NO3S — CID 59889303

IUPAC3-acetyl-1-cyclopropyl-7-(6,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxyquinolin-4-one
SMILESCOc1c(-c2cc3c(s2)C(C)C(C)CC3)ccc2c(=O)c(C(C)=O)cn(C3CC3)c12
InChIInChI=1S/C25H27NO3S/c1-13-5-6-16-11-21(30-25(16)14(13)2)18-9-10-19-22(24(18)29-4)26(17-7-8-17)12-20(15(3)27)23(19)28/h9-14,17H,5-8H2,1-4H3
InChIKeyCCGSUHOQFVSGJH-UHFFFAOYSA-N
MW421.56 g/mol
LogP5.96
Rot. Bonds4

About 3-acetyl-1-cyclopropyl-7-(6,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxyquinolin-4-one

3-acetyl-1-cyclopropyl-7-(6,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxyquinolin-4-one (PubChem CID 59889303) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is 3-acetyl-1-cyclopropyl-7-(6,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxyquinolin-4-one.

Molecular Properties

Compound Name3-acetyl-1-cyclopropyl-7-(6,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxyquinolin-4-one
PubChem CID59889303
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Name3-acetyl-1-cyclopropyl-7-(6,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxyquinolin-4-one
SMILESCOc1c(-c2cc3c(s2)C(C)C(C)CC3)ccc2c(=O)c(C(C)=O)cn(C3CC3)c12
InChIInChI=1S/C25H27NO3S/c1-13-5-6-16-11-21(30-25(16)14(13)2)18-9-10-19-22(24(18)29-4)26(17-7-8-17)12-20(15(3)27)23(19)28/h9-14,17H,5-8H2,1-4H3
InChIKeyCCGSUHOQFVSGJH-UHFFFAOYSA-N
XLogP5.96
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-acetyl-1-cyclopropyl-7-(6,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxyquinolin-4-one with MolForge

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Related Compounds

1-cyclopropyl-8-methoxy-7-[7-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 70125673
1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 59889279
methyl 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate
CID 59889122
3-acetyl-1-cyclopropyl-7-[(5Z)-5-ethoxyimino-6,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxyquinolin-4-one
CID 59889068
7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10296898
1-cyclopropyl-7-[7-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 70137259
1-cyclopropyl-8-methoxy-4-oxo-7-(4-oxo-5,6-dihydrocyclopenta[b]thiophen-2-yl)quinoline-3-carboxylic acid
CID 70137424
ethyl 1-cyclopropyl-8-methoxy-7-(5-methyl-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate
CID 59889280
1-cyclopropyl-8-methoxy-4-oxo-7-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinoline-3-carboxylic acid
CID 70135130
ethyl 7-(5-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59889074
7-[5-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70128479
ethyl 7-(5-acetyl-7-azido-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59889302

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-cyclopropyl-7-(6,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxyquinolin-4-one?
The IUPAC name of 3-acetyl-1-cyclopropyl-7-(6,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxyquinolin-4-one (CID 59889303) is 3-acetyl-1-cyclopropyl-7-(6,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxyquinolin-4-one.
What is the SMILES notation for 3-acetyl-1-cyclopropyl-7-(6,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxyquinolin-4-one?
The canonical SMILES for 3-acetyl-1-cyclopropyl-7-(6,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxyquinolin-4-one is COc1c(-c2cc3c(s2)C(C)C(C)CC3)ccc2c(=O)c(C(C)=O)cn(C3CC3)c12.
What is the InChIKey of 3-acetyl-1-cyclopropyl-7-(6,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxyquinolin-4-one?
The InChIKey is CCGSUHOQFVSGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-13-5-6-16-11-21(30-25(16)14(13)2)18-9-10-19-22(24(18)29-4)26(17-7-8-17)12-20(15(3)27)23(19)28/h9-14,17H,5-8H2,1-4H3.
What are the key properties of 3-acetyl-1-cyclopropyl-7-(6,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxyquinolin-4-one?
3-acetyl-1-cyclopropyl-7-(6,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxyquinolin-4-one has a molecular weight of 421.56 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-cyclopropyl-7-(6,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxyquinolin-4-one is sourced from PubChem (CID 59889303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).