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

C16H13Cl2N3O4S — CID 2078387

IUPAC[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESNC(=O)c1c(NC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)sc2c1CCC2
InChIInChI=1S/C16H13Cl2N3O4S/c17-9-4-7(5-20-13(9)18)16(24)25-6-11(22)21-15-12(14(19)23)8-2-1-3-10(8)26-15/h4-5H,1-3,6H2,(H2,19,23)(H,21,22)
InChIKeyOQFAVURWERKPFS-UHFFFAOYSA-N
MW414.27 g/mol
LogP2.83
Rot. Bonds5

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

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 2078387) has the molecular formula C16H13Cl2N3O4S and a molecular weight of 414.27 g/mol. Its IUPAC name is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID2078387
Molecular FormulaC16H13Cl2N3O4S
Molecular Weight414.27 g/mol
Exact Mass413.00
IUPAC Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESNC(=O)c1c(NC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)sc2c1CCC2
InChIInChI=1S/C16H13Cl2N3O4S/c17-9-4-7(5-20-13(9)18)16(24)25-6-11(22)21-15-12(14(19)23)8-2-1-3-10(8)26-15/h4-5H,1-3,6H2,(H2,19,23)(H,21,22)
InChIKeyOQFAVURWERKPFS-UHFFFAOYSA-N
XLogP2.83
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.27
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 2078387) is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is NC(=O)c1c(NC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)sc2c1CCC2.
What is the InChIKey of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is OQFAVURWERKPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O4S/c17-9-4-7(5-20-13(9)18)16(24)25-6-11(22)21-15-12(14(19)23)8-2-1-3-10(8)26-15/h4-5H,1-3,6H2,(H2,19,23)(H,21,22).
What are the key properties of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 414.27 g/mol, XLogP of 2.83, 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] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2078387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).