7-[5-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride

C23H25ClN2O4S — CID 70128479

About 7-[5-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride

7-[5-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 70128479) has the molecular formula C23H25ClN2O4S and a molecular weight of 460.98 g/mol. Its IUPAC name is 7-[5-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 7-[5-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
• PubChem CID: 70128479
• Molecular Formula: C23H25ClN2O4S
• Molecular Weight: 460.98 g/mol
• Exact Mass: 460.12
• IUPAC Name: 7-[5-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
• SMILES: COc1c(-c2cc3c(s2)CCC(CN)C3)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl
• InChI: InChI=1S/C23H24N2O4S.ClH/c1-29-22-15(19-9-13-8-12(10-24)2-7-18(13)30-19)5-6-16-20(22)25(14-3-4-14)11-17(21(16)26)23(27)28;/h5-6,9,11-12,14H,2-4,7-8,10,24H2,1H3,(H,27,28);1H
• InChIKey: GQFBSXUPZHUVHF-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 94.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.98
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[5-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The IUPAC name of 7-[5-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride (CID 70128479) is 7-[5-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 7-[5-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The canonical SMILES for 7-[5-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride is COc1c(-c2cc3c(s2)CCC(CN)C3)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl.

What is the InChIKey of 7-[5-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The InChIKey is GQFBSXUPZHUVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S.ClH/c1-29-22-15(19-9-13-8-12(10-24)2-7-18(13)30-19)5-6-16-20(22)25(14-3-4-14)11-17(21(16)26)23(27)28;/h5-6,9,11-12,14H,2-4,7-8,10,24H2,1H3,(H,27,28);1H.

What are the key properties of 7-[5-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride?

7-[5-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 460.98 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 70128479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).