2-[3-(butylsulfonimidoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone

C17H25NO2S2 — CID 167586600

IUPAC2-[3-(butylsulfonimidoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone
SMILES[H]N=S(=O)(CCCC)c1c(CC(=O)C2CC2)sc2c1CCCC2
InChIInChI=1S/C17H25NO2S2/c1-2-3-10-22(18,20)17-13-6-4-5-7-15(13)21-16(17)11-14(19)12-8-9-12/h12,18H,2-11H2,1H3
InChIKeyHWODVOXZZAVJJM-UHFFFAOYSA-N
MW339.53 g/mol
LogP4.35
Rot. Bonds7

About 2-[3-(butylsulfonimidoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone

2-[3-(butylsulfonimidoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone (PubChem CID 167586600) has the molecular formula C17H25NO2S2 and a molecular weight of 339.53 g/mol. Its IUPAC name is 2-[3-(butylsulfonimidoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone.

Molecular Properties

Compound Name2-[3-(butylsulfonimidoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone
PubChem CID167586600
Molecular FormulaC17H25NO2S2
Molecular Weight339.53 g/mol
Exact Mass339.13
IUPAC Name2-[3-(butylsulfonimidoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone
SMILES[H]N=S(=O)(CCCC)c1c(CC(=O)C2CC2)sc2c1CCCC2
InChIInChI=1S/C17H25NO2S2/c1-2-3-10-22(18,20)17-13-6-4-5-7-15(13)21-16(17)11-14(19)12-8-9-12/h12,18H,2-11H2,1H3
InChIKeyHWODVOXZZAVJJM-UHFFFAOYSA-N
XLogP4.35
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.53
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-butylsulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropylethanone
CID 167560649
2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 167690830
N-[3-(2-methylpropylsulfamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 146278566
molecular hydrogen;N-(3-pyrrolidin-1-ylsulfonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropanecarboxamide
CID 153377085
N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide
CID 18829797
1-cyclopropyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 167637225
2-(hexanoylamino)-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68743533
N-butyl-2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284176
1-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-one
CID 84792488
ethyl N-[2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 7521928
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide
CID 4134135
N-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68904040

Frequently Asked Questions

What is the IUPAC name of 2-[3-(butylsulfonimidoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone?
The IUPAC name of 2-[3-(butylsulfonimidoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone (CID 167586600) is 2-[3-(butylsulfonimidoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone.
What is the SMILES notation for 2-[3-(butylsulfonimidoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone?
The canonical SMILES for 2-[3-(butylsulfonimidoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone is [H]N=S(=O)(CCCC)c1c(CC(=O)C2CC2)sc2c1CCCC2.
What is the InChIKey of 2-[3-(butylsulfonimidoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone?
The InChIKey is HWODVOXZZAVJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S2/c1-2-3-10-22(18,20)17-13-6-4-5-7-15(13)21-16(17)11-14(19)12-8-9-12/h12,18H,2-11H2,1H3.
What are the key properties of 2-[3-(butylsulfonimidoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone?
2-[3-(butylsulfonimidoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone has a molecular weight of 339.53 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(butylsulfonimidoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropylethanone is sourced from PubChem (CID 167586600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).