2-[1-(1-benzothiophen-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid

C15H16O4S2 — CID 65441740

IUPAC2-[1-(1-benzothiophen-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)(=O)Cc2csc3ccccc23)CC1
InChIInChI=1S/C15H16O4S2/c16-14(17)7-15(5-6-15)10-21(18,19)9-11-8-20-13-4-2-1-3-12(11)13/h1-4,8H,5-7,9-10H2,(H,16,17)
InChIKeyREGZCUIUIHFYDN-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.07
Rot. Bonds6

About 2-[1-(1-benzothiophen-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid

2-[1-(1-benzothiophen-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid (PubChem CID 65441740) has the molecular formula C15H16O4S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[1-(1-benzothiophen-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(1-benzothiophen-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid
PubChem CID65441740
Molecular FormulaC15H16O4S2
Molecular Weight324.42 g/mol
Exact Mass324.05
IUPAC Name2-[1-(1-benzothiophen-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)(=O)Cc2csc3ccccc23)CC1
InChIInChI=1S/C15H16O4S2/c16-14(17)7-15(5-6-15)10-21(18,19)9-11-8-20-13-4-2-1-3-12(11)13/h1-4,8H,5-7,9-10H2,(H,16,17)
InChIKeyREGZCUIUIHFYDN-UHFFFAOYSA-N
XLogP3.07
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[[[(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]methyl]cyclohexyl]acetic acid
CID 10292811
methyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate
CID 66115596
2-[1-(pyrimidin-2-ylmethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65443713
2-(1-benzothiophen-3-ylmethylsulfonyl)-3-methylbutanoic acid
CID 105354677
[1-[(1-benzothiophen-3-ylmethylamino)methyl]cyclopropyl]methanol
CID 79479191
2-[1-[(2-cyano-3-pyridinyl)methylsulfonylmethyl]cyclopropyl]acetic acid
CID 65442535
2-(1-benzothiophen-3-ylmethylamino)acetic acid
CID 62699978
methyl 2-[1-[(2-cyanophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776668
3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]thiophene-2-carboxylic acid
CID 107776566
2-[1-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid
CID 79218927
2-[1-[(5-cyano-2-fluorophenyl)methylsulfonylmethyl]cyclopropyl]acetic acid
CID 65443313
2-(1-benzothiophen-3-ylmethylsulfinyl)acetic acid
CID 63736911

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzothiophen-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(1-benzothiophen-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid (CID 65441740) is 2-[1-(1-benzothiophen-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(1-benzothiophen-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(1-benzothiophen-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid is O=C(O)CC1(CS(=O)(=O)Cc2csc3ccccc23)CC1.
What is the InChIKey of 2-[1-(1-benzothiophen-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid?
The InChIKey is REGZCUIUIHFYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4S2/c16-14(17)7-15(5-6-15)10-21(18,19)9-11-8-20-13-4-2-1-3-12(11)13/h1-4,8H,5-7,9-10H2,(H,16,17).
What are the key properties of 2-[1-(1-benzothiophen-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid?
2-[1-(1-benzothiophen-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid has a molecular weight of 324.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzothiophen-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 65441740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).