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

C21H20N2O4S — CID 70115381

IUPAC6-cyclopropyl-8-methoxy-4-oxo-7-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1H-quinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)CCNC3)c(C2CC2)cc2c(=O)c(C(=O)O)c[nH]c12
InChIInChI=1S/C21H20N2O4S/c1-27-20-17(16-6-11-8-22-5-4-15(11)28-16)12(10-2-3-10)7-13-18(20)23-9-14(19(13)24)21(25)26/h6-7,9-10,22H,2-5,8H2,1H3,(H,23,24)(H,25,26)
InChIKeySHMBJVLVLOHKGY-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.49
Rot. Bonds4

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

6-cyclopropyl-8-methoxy-4-oxo-7-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1H-quinoline-3-carboxylic acid (PubChem CID 70115381) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 6-cyclopropyl-8-methoxy-4-oxo-7-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-cyclopropyl-8-methoxy-4-oxo-7-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1H-quinoline-3-carboxylic acid
PubChem CID70115381
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name6-cyclopropyl-8-methoxy-4-oxo-7-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1H-quinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)CCNC3)c(C2CC2)cc2c(=O)c(C(=O)O)c[nH]c12
InChIInChI=1S/C21H20N2O4S/c1-27-20-17(16-6-11-8-22-5-4-15(11)28-16)12(10-2-3-10)7-13-18(20)23-9-14(19(13)24)21(25)26/h6-7,9-10,22H,2-5,8H2,1H3,(H,23,24)(H,25,26)
InChIKeySHMBJVLVLOHKGY-UHFFFAOYSA-N
XLogP3.49
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-8-methoxy-4-oxo-7-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-cyclopropyl-8-methoxy-4-oxo-7-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1H-quinoline-3-carboxylic acid (CID 70115381) is 6-cyclopropyl-8-methoxy-4-oxo-7-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-cyclopropyl-8-methoxy-4-oxo-7-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-cyclopropyl-8-methoxy-4-oxo-7-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1H-quinoline-3-carboxylic acid is COc1c(-c2cc3c(s2)CCNC3)c(C2CC2)cc2c(=O)c(C(=O)O)c[nH]c12.
What is the InChIKey of 6-cyclopropyl-8-methoxy-4-oxo-7-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1H-quinoline-3-carboxylic acid?
The InChIKey is SHMBJVLVLOHKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-27-20-17(16-6-11-8-22-5-4-15(11)28-16)12(10-2-3-10)7-13-18(20)23-9-14(19(13)24)21(25)26/h6-7,9-10,22H,2-5,8H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 6-cyclopropyl-8-methoxy-4-oxo-7-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1H-quinoline-3-carboxylic acid?
6-cyclopropyl-8-methoxy-4-oxo-7-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1H-quinoline-3-carboxylic acid has a molecular weight of 396.47 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-8-methoxy-4-oxo-7-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 70115381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).