3,6-dichloro-N-(5-chlorothiophen-2-yl)sulfonyl-1-benzothiophene-2-carboxamide

C13H6Cl3NO3S3 — CID 4842698

IUPAC3,6-dichloro-N-(5-chlorothiophen-2-yl)sulfonyl-1-benzothiophene-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(Cl)s1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C13H6Cl3NO3S3/c14-6-1-2-7-8(5-6)21-12(11(7)16)13(18)17-23(19,20)10-4-3-9(15)22-10/h1-5H,(H,17,18)
InChIKeyYGMRFEQKZBDWLW-UHFFFAOYSA-N
MW426.76 g/mol
LogP5.04
Rot. Bonds3

About 3,6-dichloro-N-(5-chlorothiophen-2-yl)sulfonyl-1-benzothiophene-2-carboxamide

3,6-dichloro-N-(5-chlorothiophen-2-yl)sulfonyl-1-benzothiophene-2-carboxamide (PubChem CID 4842698) has the molecular formula C13H6Cl3NO3S3 and a molecular weight of 426.76 g/mol. Its IUPAC name is 3,6-dichloro-N-(5-chlorothiophen-2-yl)sulfonyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-(5-chlorothiophen-2-yl)sulfonyl-1-benzothiophene-2-carboxamide
PubChem CID4842698
Molecular FormulaC13H6Cl3NO3S3
Molecular Weight426.76 g/mol
Exact Mass424.86
IUPAC Name3,6-dichloro-N-(5-chlorothiophen-2-yl)sulfonyl-1-benzothiophene-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(Cl)s1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C13H6Cl3NO3S3/c14-6-1-2-7-8(5-6)21-12(11(7)16)13(18)17-23(19,20)10-4-3-9(15)22-10/h1-5H,(H,17,18)
InChIKeyYGMRFEQKZBDWLW-UHFFFAOYSA-N
XLogP5.04
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.76
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-(5-chlorothiophen-2-yl)sulfonyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-(5-chlorothiophen-2-yl)sulfonyl-1-benzothiophene-2-carboxamide (CID 4842698) is 3,6-dichloro-N-(5-chlorothiophen-2-yl)sulfonyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-(5-chlorothiophen-2-yl)sulfonyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-(5-chlorothiophen-2-yl)sulfonyl-1-benzothiophene-2-carboxamide is O=C(NS(=O)(=O)c1ccc(Cl)s1)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-(5-chlorothiophen-2-yl)sulfonyl-1-benzothiophene-2-carboxamide?
The InChIKey is YGMRFEQKZBDWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3NO3S3/c14-6-1-2-7-8(5-6)21-12(11(7)16)13(18)17-23(19,20)10-4-3-9(15)22-10/h1-5H,(H,17,18).
What are the key properties of 3,6-dichloro-N-(5-chlorothiophen-2-yl)sulfonyl-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-(5-chlorothiophen-2-yl)sulfonyl-1-benzothiophene-2-carboxamide has a molecular weight of 426.76 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-(5-chlorothiophen-2-yl)sulfonyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4842698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).