3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carboxamide

C10H11NO3S2 — CID 2820849

IUPAC3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carboxamide
SMILESCS(=O)(=O)c1sc(C(N)=O)c2c1C=CCC2
InChIInChI=1S/C10H11NO3S2/c1-16(13,14)10-7-5-3-2-4-6(7)8(15-10)9(11)12/h3,5H,2,4H2,1H3,(H2,11,12)
InChIKeyMYGTZLNIDAKAQO-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.21
Rot. Bonds2

About 3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carboxamide

3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carboxamide (PubChem CID 2820849) has the molecular formula C10H11NO3S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound Name3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carboxamide
PubChem CID2820849
Molecular FormulaC10H11NO3S2
Molecular Weight257.34 g/mol
Exact Mass257.02
IUPAC Name3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carboxamide
SMILESCS(=O)(=O)c1sc(C(N)=O)c2c1C=CCC2
InChIInChI=1S/C10H11NO3S2/c1-16(13,14)10-7-5-3-2-4-6(7)8(15-10)9(11)12/h3,5H,2,4H2,1H3,(H2,11,12)
InChIKeyMYGTZLNIDAKAQO-UHFFFAOYSA-N
XLogP1.21
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carboxamide?
The IUPAC name of 3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carboxamide (CID 2820849) is 3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carboxamide.
What is the SMILES notation for 3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carboxamide?
The canonical SMILES for 3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carboxamide is CS(=O)(=O)c1sc(C(N)=O)c2c1C=CCC2.
What is the InChIKey of 3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carboxamide?
The InChIKey is MYGTZLNIDAKAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S2/c1-16(13,14)10-7-5-3-2-4-6(7)8(15-10)9(11)12/h3,5H,2,4H2,1H3,(H2,11,12).
What are the key properties of 3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carboxamide?
3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carboxamide has a molecular weight of 257.34 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 2820849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).