[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate

C18H13Cl4N3O3S — CID 3967038

IUPAC[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESN#Cc1c(NC(=O)COC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)sc2c1CCCCC2
InChIInChI=1S/C18H13Cl4N3O3S/c19-12-13(20)15(25-16(22)14(12)21)18(27)28-7-11(26)24-17-9(6-23)8-4-2-1-3-5-10(8)29-17/h1-5,7H2,(H,24,26)
InChIKeyCYJAYESVWLDNQV-UHFFFAOYSA-N
MW493.20 g/mol
LogP5.69
Rot. Bonds4

About [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate

[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate (PubChem CID 3967038) has the molecular formula C18H13Cl4N3O3S and a molecular weight of 493.20 g/mol. Its IUPAC name is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
PubChem CID3967038
Molecular FormulaC18H13Cl4N3O3S
Molecular Weight493.20 g/mol
Exact Mass490.94
IUPAC Name[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESN#Cc1c(NC(=O)COC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)sc2c1CCCCC2
InChIInChI=1S/C18H13Cl4N3O3S/c19-12-13(20)15(25-16(22)14(12)21)18(27)28-7-11(26)24-17-9(6-23)8-4-2-1-3-5-10(8)29-17/h1-5,7H2,(H,24,26)
InChIKeyCYJAYESVWLDNQV-UHFFFAOYSA-N
XLogP5.69
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.20
LogP ≤ 55.69
H-Bond Donors ≤ 51
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-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The IUPAC name of [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) is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.
What is the SMILES notation for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The canonical SMILES for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is N#Cc1c(NC(=O)COC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)sc2c1CCCCC2.
What is the InChIKey of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The InChIKey is CYJAYESVWLDNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl4N3O3S/c19-12-13(20)15(25-16(22)14(12)21)18(27)28-7-11(26)24-17-9(6-23)8-4-2-1-3-5-10(8)29-17/h1-5,7H2,(H,24,26).
What are the key properties of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate has a molecular weight of 493.20 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is sourced from PubChem (CID 3967038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).