2-cyclopropylsulfonyl-1-[2-[2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone

C23H28O4S2 — CID 161188447

IUPAC2-cyclopropylsulfonyl-1-[2-[2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone
SMILESCOCc1ccccc1-c1sc2c(c1C(=O)CS(=O)(=O)C1CC1)CC(C)(C)CC2
InChIInChI=1S/C23H28O4S2/c1-23(2)11-10-20-18(12-23)21(19(24)14-29(25,26)16-8-9-16)22(28-20)17-7-5-4-6-15(17)13-27-3/h4-7,16H,8-14H2,1-3H3
InChIKeyUTJYOSOUSYZAQG-UHFFFAOYSA-N
MW432.61 g/mol
LogP4.84
Rot. Bonds7

About 2-cyclopropylsulfonyl-1-[2-[2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone

2-cyclopropylsulfonyl-1-[2-[2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone (PubChem CID 161188447) has the molecular formula C23H28O4S2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 2-cyclopropylsulfonyl-1-[2-[2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone.

Molecular Properties

Compound Name2-cyclopropylsulfonyl-1-[2-[2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone
PubChem CID161188447
Molecular FormulaC23H28O4S2
Molecular Weight432.61 g/mol
Exact Mass432.14
IUPAC Name2-cyclopropylsulfonyl-1-[2-[2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone
SMILESCOCc1ccccc1-c1sc2c(c1C(=O)CS(=O)(=O)C1CC1)CC(C)(C)CC2
InChIInChI=1S/C23H28O4S2/c1-23(2)11-10-20-18(12-23)21(19(24)14-29(25,26)16-8-9-16)22(28-20)17-7-5-4-6-15(17)13-27-3/h4-7,16H,8-14H2,1-3H3
InChIKeyUTJYOSOUSYZAQG-UHFFFAOYSA-N
XLogP4.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylsulfonyl-1-[2-[2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone?
The IUPAC name of 2-cyclopropylsulfonyl-1-[2-[2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone (CID 161188447) is 2-cyclopropylsulfonyl-1-[2-[2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone.
What is the SMILES notation for 2-cyclopropylsulfonyl-1-[2-[2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone?
The canonical SMILES for 2-cyclopropylsulfonyl-1-[2-[2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone is COCc1ccccc1-c1sc2c(c1C(=O)CS(=O)(=O)C1CC1)CC(C)(C)CC2.
What is the InChIKey of 2-cyclopropylsulfonyl-1-[2-[2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone?
The InChIKey is UTJYOSOUSYZAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4S2/c1-23(2)11-10-20-18(12-23)21(19(24)14-29(25,26)16-8-9-16)22(28-20)17-7-5-4-6-15(17)13-27-3/h4-7,16H,8-14H2,1-3H3.
What are the key properties of 2-cyclopropylsulfonyl-1-[2-[2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone?
2-cyclopropylsulfonyl-1-[2-[2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone has a molecular weight of 432.61 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylsulfonyl-1-[2-[2-(methoxymethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone is sourced from PubChem (CID 161188447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).