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

C19H17Cl3N2O5S — CID 3952863

IUPAC[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)sc2c1CCCCC2
InChIInChI=1S/C19H17Cl3N2O5S/c1-28-18(26)13-9-5-3-2-4-6-11(9)30-17(13)24-12(25)8-29-19(27)16-15(22)14(21)10(20)7-23-16/h7H,2-6,8H2,1H3,(H,24,25)
InChIKeyMYBZAEPCMAFLKZ-UHFFFAOYSA-N
MW491.78 g/mol
LogP4.95
Rot. Bonds5

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

[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 3952863) has the molecular formula C19H17Cl3N2O5S and a molecular weight of 491.78 g/mol. Its IUPAC name is [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID3952863
Molecular FormulaC19H17Cl3N2O5S
Molecular Weight491.78 g/mol
Exact Mass489.99
IUPAC Name[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)sc2c1CCCCC2
InChIInChI=1S/C19H17Cl3N2O5S/c1-28-18(26)13-9-5-3-2-4-6-11(9)30-17(13)24-12(25)8-29-19(27)16-15(22)14(21)10(20)7-23-16/h7H,2-6,8H2,1H3,(H,24,25)
InChIKeyMYBZAEPCMAFLKZ-UHFFFAOYSA-N
XLogP4.95
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.78
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [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) is [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is COC(=O)c1c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)sc2c1CCCCC2.
What is the InChIKey of [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is MYBZAEPCMAFLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N2O5S/c1-28-18(26)13-9-5-3-2-4-6-11(9)30-17(13)24-12(25)8-29-19(27)16-15(22)14(21)10(20)7-23-16/h7H,2-6,8H2,1H3,(H,24,25).
What are the key properties of [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 491.78 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 3952863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).