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

C16H11Cl4N3O4S — CID 2098602

IUPAC[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESNC(=O)c1c(NC(=O)COC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)sc2c1CCC2
InChIInChI=1S/C16H11Cl4N3O4S/c17-9-10(18)12(23-13(20)11(9)19)16(26)27-4-7(24)22-15-8(14(21)25)5-2-1-3-6(5)28-15/h1-4H2,(H2,21,25)(H,22,24)
InChIKeyOJVRZSHUYCJLLK-UHFFFAOYSA-N
MW483.16 g/mol
LogP4.14
Rot. Bonds5

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

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate (PubChem CID 2098602) has the molecular formula C16H11Cl4N3O4S and a molecular weight of 483.16 g/mol. Its IUPAC name is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
PubChem CID2098602
Molecular FormulaC16H11Cl4N3O4S
Molecular Weight483.16 g/mol
Exact Mass480.92
IUPAC Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESNC(=O)c1c(NC(=O)COC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)sc2c1CCC2
InChIInChI=1S/C16H11Cl4N3O4S/c17-9-10(18)12(23-13(20)11(9)19)16(26)27-4-7(24)22-15-8(14(21)25)5-2-1-3-6(5)28-15/h1-4H2,(H2,21,25)(H,22,24)
InChIKeyOJVRZSHUYCJLLK-UHFFFAOYSA-N
XLogP4.14
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.16
LogP ≤ 54.14
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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Related Compounds

[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 9110529
{[3-(ethoxycarbonyl)-4H,5H,6H-cyclopenta[b]thiophen-2-yl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 2098319
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2083815
[2-[(3-Ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2419544
[2-[(3-Ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 3317409
{[3-(Ethoxycarbonyl)-4,5-dimethylthiophen-2-yl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 3385701
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 3693645
Dimethyl 5-[[2-(3,6-dichloropyridine-2-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3940430
[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 3952863
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 3967038
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 3985067
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 4429005

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate (CID 2098602) is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.
What is the SMILES notation for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The canonical SMILES for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is NC(=O)c1c(NC(=O)COC(=O)c2nc(Cl)c(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] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The InChIKey is OJVRZSHUYCJLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl4N3O4S/c17-9-10(18)12(23-13(20)11(9)19)16(26)27-4-7(24)22-15-8(14(21)25)5-2-1-3-6(5)28-15/h1-4H2,(H2,21,25)(H,22,24).
What are the key properties of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate has a molecular weight of 483.16 g/mol, XLogP of 4.14, 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] 3,4,5,6-tetrachloropyridine-2-carboxylate is sourced from PubChem (CID 2098602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).