[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate

C20H17N3O4S — CID 2117934

IUPAC[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
SMILESNC(=O)c1c(NC(=O)COC(=O)c2ccc3ccccc3n2)sc2c1CCC2
InChIInChI=1S/C20H17N3O4S/c21-18(25)17-12-5-3-7-15(12)28-19(17)23-16(24)10-27-20(26)14-9-8-11-4-1-2-6-13(11)22-14/h1-2,4,6,8-9H,3,5,7,10H2,(H2,21,25)(H,23,24)
InChIKeyWTPVTFDQAROUQE-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.68
Rot. Bonds5

About [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate (PubChem CID 2117934) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
PubChem CID2117934
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
SMILESNC(=O)c1c(NC(=O)COC(=O)c2ccc3ccccc3n2)sc2c1CCC2
InChIInChI=1S/C20H17N3O4S/c21-18(25)17-12-5-3-7-15(12)28-19(17)23-16(24)10-27-20(26)14-9-8-11-4-1-2-6-13(11)22-14/h1-2,4,6,8-9H,3,5,7,10H2,(H2,21,25)(H,23,24)
InChIKeyWTPVTFDQAROUQE-UHFFFAOYSA-N
XLogP2.68
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate?
The IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate (CID 2117934) is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate.
What is the SMILES notation for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate?
The canonical SMILES for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate is NC(=O)c1c(NC(=O)COC(=O)c2ccc3ccccc3n2)sc2c1CCC2.
What is the InChIKey of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate?
The InChIKey is WTPVTFDQAROUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c21-18(25)17-12-5-3-7-15(12)28-19(17)23-16(24)10-27-20(26)14-9-8-11-4-1-2-6-13(11)22-14/h1-2,4,6,8-9H,3,5,7,10H2,(H2,21,25)(H,23,24).
What are the key properties of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate?
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate is sourced from PubChem (CID 2117934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).