[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C27H18ClNO5S — CID 75409462

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 75409462) has the molecular formula C27H18ClNO5S and a molecular weight of 503.96 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 75409462
• Molecular Formula: C27H18ClNO5S
• Molecular Weight: 503.96 g/mol
• Exact Mass: 503.06
• IUPAC Name: [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2)c1ccc(Cl)s1
• InChI: InChI=1S/C27H18ClNO5S/c28-24-10-9-23(35-24)20(30)13-32-27(31)25-17-3-1-2-4-19(17)29-26-16(6-7-18(25)26)11-15-5-8-21-22(12-15)34-14-33-21/h1-5,8-12H,6-7,13-14H2/b16-11-
• InChIKey: QFBQSMUQNBISQT-WJDWOHSUSA-N
• XLogP: 6.20
• TPSA: 74.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.96
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 75409462) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2)c1ccc(Cl)s1.

What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is QFBQSMUQNBISQT-WJDWOHSUSA-N. The full InChI is InChI=1S/C27H18ClNO5S/c28-24-10-9-23(35-24)20(30)13-32-27(31)25-17-3-1-2-4-19(17)29-26-16(6-7-18(25)26)11-15-5-8-21-22(12-15)34-14-33-21/h1-5,8-12H,6-7,13-14H2/b16-11-.

What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 503.96 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 75409462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).