6-cyclopropyl-8-(difluoromethoxy)-7-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-4-oxo-1H-quinoline-3-carboxylic acid

C22H20F2N2O4S — CID 70115594

IUPAC6-cyclopropyl-8-(difluoromethoxy)-7-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCC1Cc2sc(-c3c(C4CC4)cc4c(=O)c(C(=O)O)c[nH]c4c3OC(F)F)cc2CN1
InChIInChI=1S/C22H20F2N2O4S/c1-9-4-15-11(7-25-9)5-16(31-15)17-12(10-2-3-10)6-13-18(20(17)30-22(23)24)26-8-14(19(13)27)21(28)29/h5-6,8-10,22,25H,2-4,7H2,1H3,(H,26,27)(H,28,29)
InChIKeyYYLVQWKTACIJFG-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.47
Rot. Bonds5

About 6-cyclopropyl-8-(difluoromethoxy)-7-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-4-oxo-1H-quinoline-3-carboxylic acid

6-cyclopropyl-8-(difluoromethoxy)-7-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 70115594) has the molecular formula C22H20F2N2O4S and a molecular weight of 446.48 g/mol. Its IUPAC name is 6-cyclopropyl-8-(difluoromethoxy)-7-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-cyclopropyl-8-(difluoromethoxy)-7-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID70115594
Molecular FormulaC22H20F2N2O4S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Name6-cyclopropyl-8-(difluoromethoxy)-7-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCC1Cc2sc(-c3c(C4CC4)cc4c(=O)c(C(=O)O)c[nH]c4c3OC(F)F)cc2CN1
InChIInChI=1S/C22H20F2N2O4S/c1-9-4-15-11(7-25-9)5-16(31-15)17-12(10-2-3-10)6-13-18(20(17)30-22(23)24)26-8-14(19(13)27)21(28)29/h5-6,8-10,22,25H,2-4,7H2,1H3,(H,26,27)(H,28,29)
InChIKeyYYLVQWKTACIJFG-UHFFFAOYSA-N
XLogP4.47
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-cyclopropyl-8-(difluoromethoxy)-7-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-4-oxo-1H-quinoline-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

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-8-(difluoromethoxy)-7-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-cyclopropyl-8-(difluoromethoxy)-7-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-4-oxo-1H-quinoline-3-carboxylic acid (CID 70115594) is 6-cyclopropyl-8-(difluoromethoxy)-7-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-cyclopropyl-8-(difluoromethoxy)-7-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-cyclopropyl-8-(difluoromethoxy)-7-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-4-oxo-1H-quinoline-3-carboxylic acid is CC1Cc2sc(-c3c(C4CC4)cc4c(=O)c(C(=O)O)c[nH]c4c3OC(F)F)cc2CN1.
What is the InChIKey of 6-cyclopropyl-8-(difluoromethoxy)-7-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is YYLVQWKTACIJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4S/c1-9-4-15-11(7-25-9)5-16(31-15)17-12(10-2-3-10)6-13-18(20(17)30-22(23)24)26-8-14(19(13)27)21(28)29/h5-6,8-10,22,25H,2-4,7H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 6-cyclopropyl-8-(difluoromethoxy)-7-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-4-oxo-1H-quinoline-3-carboxylic acid?
6-cyclopropyl-8-(difluoromethoxy)-7-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 446.48 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-8-(difluoromethoxy)-7-(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 70115594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).