methyl 2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C14H15NO4S3 — CID 1296597

IUPACmethyl 2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NS(=O)(=O)c2cccs2)sc2c1CCCC2
InChIInChI=1S/C14H15NO4S3/c1-19-14(16)12-9-5-2-3-6-10(9)21-13(12)15-22(17,18)11-7-4-8-20-11/h4,7-8,15H,2-3,5-6H2,1H3
InChIKeyRWDUGNHIEWZNOY-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.28
Rot. Bonds4

About methyl 2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1296597) has the molecular formula C14H15NO4S3 and a molecular weight of 357.48 g/mol. Its IUPAC name is methyl 2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1296597
Molecular FormulaC14H15NO4S3
Molecular Weight357.48 g/mol
Exact Mass357.02
IUPAC Namemethyl 2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NS(=O)(=O)c2cccs2)sc2c1CCCC2
InChIInChI=1S/C14H15NO4S3/c1-19-14(16)12-9-5-2-3-6-10(9)21-13(12)15-22(17,18)11-7-4-8-20-11/h4,7-8,15H,2-3,5-6H2,1H3
InChIKeyRWDUGNHIEWZNOY-UHFFFAOYSA-N
XLogP3.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1296597) is methyl 2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NS(=O)(=O)c2cccs2)sc2c1CCCC2.
What is the InChIKey of methyl 2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is RWDUGNHIEWZNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S3/c1-19-14(16)12-9-5-2-3-6-10(9)21-13(12)15-22(17,18)11-7-4-8-20-11/h4,7-8,15H,2-3,5-6H2,1H3.
What are the key properties of methyl 2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 357.48 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1296597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).