1-cyclopropyl-7-(5-hydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid

C21H21NO5S — CID 10200944

About 1-cyclopropyl-7-(5-hydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-(5-hydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 10200944) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-cyclopropyl-7-(5-hydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-(5-hydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 10200944
• Molecular Formula: C21H21NO5S
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.11
• IUPAC Name: 1-cyclopropyl-7-(5-hydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(C2=CC3CC(O)CC3S2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C21H21NO5S/c1-27-20-13(17-7-10-6-12(23)8-16(10)28-17)4-5-14-18(20)22(11-2-3-11)9-15(19(14)24)21(25)26/h4-5,7,9-12,16,23H,2-3,6,8H2,1H3,(H,25,26)
• InChIKey: DOKMZOXEPOYBEY-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-(5-hydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-(5-hydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 10200944) is 1-cyclopropyl-7-(5-hydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-(5-hydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-(5-hydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(C2=CC3CC(O)CC3S2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-7-(5-hydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is DOKMZOXEPOYBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-27-20-13(17-7-10-6-12(23)8-16(10)28-17)4-5-14-18(20)22(11-2-3-11)9-15(19(14)24)21(25)26/h4-5,7,9-12,16,23H,2-3,6,8H2,1H3,(H,25,26).

What are the key properties of 1-cyclopropyl-7-(5-hydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-(5-hydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-(5-hydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10200944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).