1-(1,3-dihydroisoindol-2-yl)-2-thiophen-2-ylsulfonylethanone

C14H13NO3S2 — CID 166512178

IUPAC1-(1,3-dihydroisoindol-2-yl)-2-thiophen-2-ylsulfonylethanone
SMILESO=C(CS(=O)(=O)c1cccs1)N1Cc2ccccc2C1
InChIInChI=1S/C14H13NO3S2/c16-13(10-20(17,18)14-6-3-7-19-14)15-8-11-4-1-2-5-12(11)9-15/h1-7H,8-10H2
InChIKeyAVXYHZSEMQHEDE-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.06
Rot. Bonds3

About 1-(1,3-dihydroisoindol-2-yl)-2-thiophen-2-ylsulfonylethanone

1-(1,3-dihydroisoindol-2-yl)-2-thiophen-2-ylsulfonylethanone (PubChem CID 166512178) has the molecular formula C14H13NO3S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 1-(1,3-dihydroisoindol-2-yl)-2-thiophen-2-ylsulfonylethanone.

Molecular Properties

Compound Name1-(1,3-dihydroisoindol-2-yl)-2-thiophen-2-ylsulfonylethanone
PubChem CID166512178
Molecular FormulaC14H13NO3S2
Molecular Weight307.40 g/mol
Exact Mass307.03
IUPAC Name1-(1,3-dihydroisoindol-2-yl)-2-thiophen-2-ylsulfonylethanone
SMILESO=C(CS(=O)(=O)c1cccs1)N1Cc2ccccc2C1
InChIInChI=1S/C14H13NO3S2/c16-13(10-20(17,18)14-6-3-7-19-14)15-8-11-4-1-2-5-12(11)9-15/h1-7H,8-10H2
InChIKeyAVXYHZSEMQHEDE-UHFFFAOYSA-N
XLogP2.06
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-dihydroisoindol-2-yl)-2-(2-fluorophenyl)sulfonylethanone
CID 166512201
2-benzylsulfonyl-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 166512161
N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]thiophene-2-sulfonamide
CID 55786880
1-cyclopentyl-2-thiophen-2-ylsulfonylethanone
CID 104756093
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 8686697
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one
CID 8686690
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiophene-2-sulfonamide
CID 58859301
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]thiophene-2-sulfonamide
CID 5053534
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2938689
N-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110866118
S-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] ethanethioate
CID 166512227
methyl 5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate
CID 46113477

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-2-thiophen-2-ylsulfonylethanone?
The IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-2-thiophen-2-ylsulfonylethanone (CID 166512178) is 1-(1,3-dihydroisoindol-2-yl)-2-thiophen-2-ylsulfonylethanone.
What is the SMILES notation for 1-(1,3-dihydroisoindol-2-yl)-2-thiophen-2-ylsulfonylethanone?
The canonical SMILES for 1-(1,3-dihydroisoindol-2-yl)-2-thiophen-2-ylsulfonylethanone is O=C(CS(=O)(=O)c1cccs1)N1Cc2ccccc2C1.
What is the InChIKey of 1-(1,3-dihydroisoindol-2-yl)-2-thiophen-2-ylsulfonylethanone?
The InChIKey is AVXYHZSEMQHEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S2/c16-13(10-20(17,18)14-6-3-7-19-14)15-8-11-4-1-2-5-12(11)9-15/h1-7H,8-10H2.
What are the key properties of 1-(1,3-dihydroisoindol-2-yl)-2-thiophen-2-ylsulfonylethanone?
1-(1,3-dihydroisoindol-2-yl)-2-thiophen-2-ylsulfonylethanone has a molecular weight of 307.40 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroisoindol-2-yl)-2-thiophen-2-ylsulfonylethanone is sourced from PubChem (CID 166512178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).