7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid

C22H22N2O4S — CID 70116438

IUPAC7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCOc1c(-c2csc3c2C(N)CCC3)c(C2CC2)cc2c(=O)c(C(=O)O)c[nH]c12
InChIInChI=1S/C22H22N2O4S/c1-28-21-17(14-9-29-16-4-2-3-15(23)18(14)16)11(10-5-6-10)7-12-19(21)24-8-13(20(12)25)22(26)27/h7-10,15H,2-6,23H2,1H3,(H,24,25)(H,26,27)
InChIKeyXUKXRROKUYOXMN-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.18
Rot. Bonds4

About 7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid

7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 70116438) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID70116438
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCOc1c(-c2csc3c2C(N)CCC3)c(C2CC2)cc2c(=O)c(C(=O)O)c[nH]c12
InChIInChI=1S/C22H22N2O4S/c1-28-21-17(14-9-29-16-4-2-3-15(23)18(14)16)11(10-5-6-10)7-12-19(21)24-8-13(20(12)25)22(26)27/h7-10,15H,2-6,23H2,1H3,(H,24,25)(H,26,27)
InChIKeyXUKXRROKUYOXMN-UHFFFAOYSA-N
XLogP4.18
TPSA105.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid (CID 70116438) is 7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid is COc1c(-c2csc3c2C(N)CCC3)c(C2CC2)cc2c(=O)c(C(=O)O)c[nH]c12.
What is the InChIKey of 7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is XUKXRROKUYOXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-28-21-17(14-9-29-16-4-2-3-15(23)18(14)16)11(10-5-6-10)7-12-19(21)24-8-13(20(12)25)22(26)27/h7-10,15H,2-6,23H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid?
7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 410.50 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 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-3-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 70116438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).