[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C18H14Cl3N3O3S — CID 2403056

IUPAC[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESC[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ncc(Cl)c(Cl)c3Cl)c2C#N)C1
InChIInChI=1S/C18H14Cl3N3O3S/c1-8-2-3-9-10(5-22)17(28-12(9)4-8)24-13(25)7-27-18(26)16-15(21)14(20)11(19)6-23-16/h6,8H,2-4,7H2,1H3,(H,24,25)/t8-/m0/s1
InChIKeySWRGFXPKIZGPMI-QMMMGPOBSA-N
MW458.75 g/mol
LogP4.90
Rot. Bonds4

About [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 2403056) has the molecular formula C18H14Cl3N3O3S and a molecular weight of 458.75 g/mol. Its IUPAC name is [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID2403056
Molecular FormulaC18H14Cl3N3O3S
Molecular Weight458.75 g/mol
Exact Mass456.98
IUPAC Name[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESC[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ncc(Cl)c(Cl)c3Cl)c2C#N)C1
InChIInChI=1S/C18H14Cl3N3O3S/c1-8-2-3-9-10(5-22)17(28-12(9)4-8)24-13(25)7-27-18(26)16-15(21)14(20)11(19)6-23-16/h6,8H,2-4,7H2,1H3,(H,24,25)/t8-/m0/s1
InChIKeySWRGFXPKIZGPMI-QMMMGPOBSA-N
XLogP4.90
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.75
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-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-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 2403056) is [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ncc(Cl)c(Cl)c3Cl)c2C#N)C1.
What is the InChIKey of [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is SWRGFXPKIZGPMI-QMMMGPOBSA-N. The full InChI is InChI=1S/C18H14Cl3N3O3S/c1-8-2-3-9-10(5-22)17(28-12(9)4-8)24-13(25)7-27-18(26)16-15(21)14(20)11(19)6-23-16/h6,8H,2-4,7H2,1H3,(H,24,25)/t8-/m0/s1.
What are the key properties of [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 458.75 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 2403056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).