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

C16H12Cl3N3O4S — CID 3693645

IUPAC[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESNC(=O)c1c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)sc2c1CCC2
InChIInChI=1S/C16H12Cl3N3O4S/c17-7-4-21-13(12(19)11(7)18)16(25)26-5-9(23)22-15-10(14(20)24)6-2-1-3-8(6)27-15/h4H,1-3,5H2,(H2,20,24)(H,22,23)
InChIKeyNQCNUIPCWKSMHB-UHFFFAOYSA-N
MW448.72 g/mol
LogP3.49
Rot. Bonds5

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

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 3693645) has the molecular formula C16H12Cl3N3O4S and a molecular weight of 448.72 g/mol. Its IUPAC name is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID3693645
Molecular FormulaC16H12Cl3N3O4S
Molecular Weight448.72 g/mol
Exact Mass446.96
IUPAC Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESNC(=O)c1c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)sc2c1CCC2
InChIInChI=1S/C16H12Cl3N3O4S/c17-7-4-21-13(12(19)11(7)18)16(25)26-5-9(23)22-15-10(14(20)24)6-2-1-3-8(6)27-15/h4H,1-3,5H2,(H2,20,24)(H,22,23)
InChIKeyNQCNUIPCWKSMHB-UHFFFAOYSA-N
XLogP3.49
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.72
LogP ≤ 53.49
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] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 3693645) is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is NC(=O)c1c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)sc2c1CCC2.
What is the InChIKey of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is NQCNUIPCWKSMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3N3O4S/c17-7-4-21-13(12(19)11(7)18)16(25)26-5-9(23)22-15-10(14(20)24)6-2-1-3-8(6)27-15/h4H,1-3,5H2,(H2,20,24)(H,22,23).
What are the key properties of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 448.72 g/mol, XLogP of 3.49, 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] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 3693645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).