1-cyclopropyl-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-methyl-4-oxoquinoline-3-carboxylic acid

C22H21NO4S — CID 70137258

IUPAC1-cyclopropyl-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1-c1cc2c(s1)C(O)CCC2
InChIInChI=1S/C22H21NO4S/c1-11-7-15-17(23(13-5-6-13)10-16(20(15)25)22(26)27)9-14(11)19-8-12-3-2-4-18(24)21(12)28-19/h7-10,13,18,24H,2-6H2,1H3,(H,26,27)
InChIKeyVIMPERUVCZMVEB-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.44
Rot. Bonds3

About 1-cyclopropyl-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-methyl-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 70137258) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-cyclopropyl-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-methyl-4-oxoquinoline-3-carboxylic acid
PubChem CID70137258
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name1-cyclopropyl-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1-c1cc2c(s1)C(O)CCC2
InChIInChI=1S/C22H21NO4S/c1-11-7-15-17(23(13-5-6-13)10-16(20(15)25)22(26)27)9-14(11)19-8-12-3-2-4-18(24)21(12)28-19/h7-10,13,18,24H,2-6H2,1H3,(H,26,27)
InChIKeyVIMPERUVCZMVEB-UHFFFAOYSA-N
XLogP4.44
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-cyclopropyl-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-methyl-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

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
3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)quinolin-4-one
CID 59889261
1-(2,4-difluorophenyl)-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 70134578
6,7-dichloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 13385164
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
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
3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,8-naphthyridin-4-one
CID 59889271
6-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22277610
7-amino-6-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 70462339
3-acetyl-1-cyclopropyl-7-(6,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxyquinolin-4-one
CID 59889303
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-6-fluoro-7-(3-hydroxycyclobutyl)-4-oxoquinoline-3-carboxylic acid
CID 10313725

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-methyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-methyl-4-oxoquinoline-3-carboxylic acid (CID 70137258) is 1-cyclopropyl-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-methyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-methyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-methyl-4-oxoquinoline-3-carboxylic acid is Cc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1-c1cc2c(s1)C(O)CCC2.
What is the InChIKey of 1-cyclopropyl-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-methyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is VIMPERUVCZMVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-11-7-15-17(23(13-5-6-13)10-16(20(15)25)22(26)27)9-14(11)19-8-12-3-2-4-18(24)21(12)28-19/h7-10,13,18,24H,2-6H2,1H3,(H,26,27).
What are the key properties of 1-cyclopropyl-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-methyl-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 395.48 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-(7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 70137258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).