1-cyclopropyl-6-fluoro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

C22H21FN2O5S — CID 11662248

IUPAC1-cyclopropyl-6-fluoro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CCc3sc(CO)cc3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C22H21FN2O5S/c1-30-21-18-14(20(27)15(22(28)29)9-25(18)12-2-3-12)7-16(23)19(21)24-5-4-17-11(8-24)6-13(10-26)31-17/h6-7,9,12,26H,2-5,8,10H2,1H3,(H,28,29)
InChIKeyIOPHTJCXHLSPLQ-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.30
Rot. Bonds5

About 1-cyclopropyl-6-fluoro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 11662248) has the molecular formula C22H21FN2O5S and a molecular weight of 444.48 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID11662248
Molecular FormulaC22H21FN2O5S
Molecular Weight444.48 g/mol
Exact Mass444.12
IUPAC Name1-cyclopropyl-6-fluoro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CCc3sc(CO)cc3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C22H21FN2O5S/c1-30-21-18-14(20(27)15(22(28)29)9-25(18)12-2-3-12)7-16(23)19(21)24-5-4-17-11(8-24)6-13(10-26)31-17/h6-7,9,12,26H,2-5,8,10H2,1H3,(H,28,29)
InChIKeyIOPHTJCXHLSPLQ-UHFFFAOYSA-N
XLogP3.30
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 11662248) is 1-cyclopropyl-6-fluoro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCc3sc(CO)cc3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is IOPHTJCXHLSPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5S/c1-30-21-18-14(20(27)15(22(28)29)9-25(18)12-2-3-12)7-16(23)19(21)24-5-4-17-11(8-24)6-13(10-26)31-17/h6-7,9,12,26H,2-5,8,10H2,1H3,(H,28,29).
What are the key properties of 1-cyclopropyl-6-fluoro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 444.48 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 11662248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).