methyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate

C14H16O4S2 — CID 66115596

IUPACmethyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)Cc1csc2ccccc12
InChIInChI=1S/C14H16O4S2/c1-10(14(15)18-2)8-20(16,17)9-11-7-19-13-6-4-3-5-12(11)13/h3-7,10H,8-9H2,1-2H3
InChIKeyLKWMPHVQYVFADJ-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.63
Rot. Bonds5

About methyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate

methyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate (PubChem CID 66115596) has the molecular formula C14H16O4S2 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate
PubChem CID66115596
Molecular FormulaC14H16O4S2
Molecular Weight312.41 g/mol
Exact Mass312.05
IUPAC Namemethyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)Cc1csc2ccccc12
InChIInChI=1S/C14H16O4S2/c1-10(14(15)18-2)8-20(16,17)9-11-7-19-13-6-4-3-5-12(11)13/h3-7,10H,8-9H2,1-2H3
InChIKeyLKWMPHVQYVFADJ-UHFFFAOYSA-N
XLogP2.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate
CID 116931459
methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride
CID 68769670
methyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate
CID 99834934
2-(1-benzothiophen-3-ylmethylsulfonyl)-3-methylbutanoic acid
CID 105354677
methyl 3-[(2-chloro-3-fluorophenyl)methylsulfonyl]-2-methylpropanoate
CID 112652314
methyl (2R,3S)-3-(1-benzothiophen-3-yl)-2-(methylamino)butanoate
CID 143382265
N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-methoxyacetamide
CID 121023374
2-[1-(1-benzothiophen-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441740
methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate
CID 101477114
methyl 3-[(2-fluoro-5-methylphenyl)methylsulfonyl]-2-methylpropanoate
CID 166235869
1-benzothiophen-3-ylmethyl 4-methylpentanoate
CID 55885356
2-amino-N-(1-benzothiophen-3-ylmethyl)-3-methoxypropanamide
CID 120986246

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate?
The IUPAC name of methyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate (CID 66115596) is methyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate?
The canonical SMILES for methyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate is COC(=O)C(C)CS(=O)(=O)Cc1csc2ccccc12.
What is the InChIKey of methyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate?
The InChIKey is LKWMPHVQYVFADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S2/c1-10(14(15)18-2)8-20(16,17)9-11-7-19-13-6-4-3-5-12(11)13/h3-7,10H,8-9H2,1-2H3.
What are the key properties of methyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate?
methyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate has a molecular weight of 312.41 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate is sourced from PubChem (CID 66115596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).