1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-sulfonamide

C13H15N3O2S2 — CID 81340763

IUPAC1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-sulfonamide
SMILESCc1nc(S(N)(=O)=O)cn1CC1CSc2ccccc21
InChIInChI=1S/C13H15N3O2S2/c1-9-15-13(20(14,17)18)7-16(9)6-10-8-19-12-5-3-2-4-11(10)12/h2-5,7,10H,6,8H2,1H3,(H2,14,17,18)
InChIKeyWVVJQTJLTJKIDP-UHFFFAOYSA-N
MW309.42 g/mol
LogP1.73
Rot. Bonds3

About 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-sulfonamide

1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-sulfonamide (PubChem CID 81340763) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-sulfonamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-sulfonamide
PubChem CID81340763
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-sulfonamide
SMILESCc1nc(S(N)(=O)=O)cn1CC1CSc2ccccc21
InChIInChI=1S/C13H15N3O2S2/c1-9-15-13(20(14,17)18)7-16(9)6-10-8-19-12-5-3-2-4-11(10)12/h2-5,7,10H,6,8H2,1H3,(H2,14,17,18)
InChIKeyWVVJQTJLTJKIDP-UHFFFAOYSA-N
XLogP1.73
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-sulfonamide?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-sulfonamide (CID 81340763) is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-sulfonamide.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-sulfonamide?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-sulfonamide is Cc1nc(S(N)(=O)=O)cn1CC1CSc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-sulfonamide?
The InChIKey is WVVJQTJLTJKIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-9-15-13(20(14,17)18)7-16(9)6-10-8-19-12-5-3-2-4-11(10)12/h2-5,7,10H,6,8H2,1H3,(H2,14,17,18).
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-sulfonamide?
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-sulfonamide has a molecular weight of 309.42 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-sulfonamide is sourced from PubChem (CID 81340763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).