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

C13H13ClN2O2S2 — CID 79228734

IUPAC1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazole-4-sulfonyl chloride
SMILESCc1nc(S(=O)(=O)Cl)cn1CC1Cc2ccccc2S1
InChIInChI=1S/C13H13ClN2O2S2/c1-9-15-13(20(14,17)18)8-16(9)7-11-6-10-4-2-3-5-12(10)19-11/h2-5,8,11H,6-7H2,1H3
InChIKeyDHPVSFZJPFQBOH-UHFFFAOYSA-N
MW328.85 g/mol
LogP2.84
Rot. Bonds3

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

1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazole-4-sulfonyl chloride (PubChem CID 79228734) has the molecular formula C13H13ClN2O2S2 and a molecular weight of 328.85 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazole-4-sulfonyl chloride
PubChem CID79228734
Molecular FormulaC13H13ClN2O2S2
Molecular Weight328.85 g/mol
Exact Mass328.01
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazole-4-sulfonyl chloride
SMILESCc1nc(S(=O)(=O)Cl)cn1CC1Cc2ccccc2S1
InChIInChI=1S/C13H13ClN2O2S2/c1-9-15-13(20(14,17)18)8-16(9)7-11-6-10-4-2-3-5-12(10)19-11/h2-5,8,11H,6-7H2,1H3
InChIKeyDHPVSFZJPFQBOH-UHFFFAOYSA-N
XLogP2.84
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.85
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-ethylimidazole-4-sulfonamide
CID 81337357
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethyl-1,2,4-triazole
CID 79349818
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethylimidazol-2-one
CID 80582050
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazole-4-sulfonamide
CID 81340368
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-sulfonamide
CID 81340763
[3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazol-4-yl]methanamine
CID 79223450
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-6-methylindole
CID 116546719
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylpyrazole
CID 79223895
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethylpyrimidine-2,4-dione
CID 79224100
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685698
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]imidazole-4-sulfonyl chloride
CID 82911839

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazole-4-sulfonyl chloride?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazole-4-sulfonyl chloride (CID 79228734) is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazole-4-sulfonyl chloride.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazole-4-sulfonyl chloride?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazole-4-sulfonyl chloride is Cc1nc(S(=O)(=O)Cl)cn1CC1Cc2ccccc2S1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazole-4-sulfonyl chloride?
The InChIKey is DHPVSFZJPFQBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S2/c1-9-15-13(20(14,17)18)8-16(9)7-11-6-10-4-2-3-5-12(10)19-11/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazole-4-sulfonyl chloride?
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazole-4-sulfonyl chloride has a molecular weight of 328.85 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazole-4-sulfonyl chloride is sourced from PubChem (CID 79228734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).