7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid

C24H26N2O4S — CID 10296898

IUPAC7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)C(N)CC(C)(C)C3)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C24H26N2O4S/c1-24(2)9-12-8-18(31-22(12)17(25)10-24)14-6-7-15-19(21(14)30-3)26(13-4-5-13)11-16(20(15)27)23(28)29/h6-8,11,13,17H,4-5,9-10,25H2,1-3H3,(H,28,29)
InChIKeyNERABCVDZZBZMF-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.74
Rot. Bonds4

About 7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 10296898) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID10296898
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)C(N)CC(C)(C)C3)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C24H26N2O4S/c1-24(2)9-12-8-18(31-22(12)17(25)10-24)14-6-7-15-19(21(14)30-3)26(13-4-5-13)11-16(20(15)27)23(28)29/h6-8,11,13,17H,4-5,9-10,25H2,1-3H3,(H,28,29)
InChIKeyNERABCVDZZBZMF-UHFFFAOYSA-N
XLogP4.74
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
7-[5-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70128479
1-cyclopropyl-8-methoxy-4-oxo-7-(4-oxo-5,6-dihydrocyclopenta[b]thiophen-2-yl)quinoline-3-carboxylic acid
CID 70137424
1-cyclopropyl-7-(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 70126795
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-(6,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxyquinolin-4-one
CID 59889303
1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 59888869
1-cyclopropyl-8-methoxy-4-oxo-7-[(4E)-4-pyrrolidin-1-ylimino-6,7-dihydro-5H-1-benzothiophen-2-yl]quinoline-3-carboxylic acid
CID 70134052
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
1-cyclopropyl-8-methoxy-7-[4-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70135764
7-[4-(2-aminoethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 70114624

Frequently Asked Questions

What is the IUPAC name of 7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 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) is 7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(-c2cc3c(s2)C(N)CC(C)(C)C3)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is NERABCVDZZBZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-24(2)9-12-8-18(31-22(12)17(25)10-24)14-6-7-15-19(21(14)30-3)26(13-4-5-13)11-16(20(15)27)23(28)29/h6-8,11,13,17H,4-5,9-10,25H2,1-3H3,(H,28,29).
What are the key properties of 7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid?
7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 438.55 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10296898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).