7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid

C22H21FN2O3S — CID 70135285

About 7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid

7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 70135285) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is 7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 70135285
• Molecular Formula: C22H21FN2O3S
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.13
• IUPAC Name: 7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1c(-c2cc3c(s2)CCCC3N)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C22H21FN2O3S/c1-10-19(18-8-12-16(24)3-2-4-17(12)29-18)15(23)7-13-20(10)25(11-5-6-11)9-14(21(13)26)22(27)28/h7-9,11,16H,2-6,24H2,1H3,(H,27,28)
• InChIKey: AFVHFSQQZHXYBX-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 85.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid (CID 70135285) is 7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid is Cc1c(-c2cc3c(s2)CCCC3N)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is AFVHFSQQZHXYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-10-19(18-8-12-16(24)3-2-4-17(12)29-18)15(23)7-13-20(10)25(11-5-6-11)9-14(21(13)26)22(27)28/h7-9,11,16H,2-6,24H2,1H3,(H,27,28).

What are the key properties of 7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?

7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 412.49 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 70135285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).