methyl 5-methylsulfinyl-1-benzothiophene-2-carboxylate

C11H10O3S2 — CID 118424924

IUPACmethyl 5-methylsulfinyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(S(C)=O)ccc2s1
InChIInChI=1S/C11H10O3S2/c1-14-11(12)10-6-7-5-8(16(2)13)3-4-9(7)15-10/h3-6H,1-2H3
InChIKeyNYMUFISKKVXTFH-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.43
Rot. Bonds2

About methyl 5-methylsulfinyl-1-benzothiophene-2-carboxylate

methyl 5-methylsulfinyl-1-benzothiophene-2-carboxylate (PubChem CID 118424924) has the molecular formula C11H10O3S2 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 5-methylsulfinyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methylsulfinyl-1-benzothiophene-2-carboxylate
PubChem CID118424924
Molecular FormulaC11H10O3S2
Molecular Weight254.33 g/mol
Exact Mass254.01
IUPAC Namemethyl 5-methylsulfinyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(S(C)=O)ccc2s1
InChIInChI=1S/C11H10O3S2/c1-14-11(12)10-6-7-5-8(16(2)13)3-4-9(7)15-10/h3-6H,1-2H3
InChIKeyNYMUFISKKVXTFH-UHFFFAOYSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methoxycarbonyl-1-benzothiophen-5-yl)boronic acid
CID 131261754
methyl 5-phenyl-1-benzothiophene-2-carboxylate
CID 19007392
methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate
CID 90141281
ethane;methyl 5-cyclopropyl-1-benzothiophene-2-carboxylate
CID 145106584
methyl 5,6-difluoro-1-benzothiophene-2-carboxylate
CID 165347141
methyl 5-[2-(4-cyanophenyl)ethenyl]-1-benzothiophene-2-carboxylate
CID 57038464
methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
CID 90141265
methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 155017798
methyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 100567757
methyl 5-hydroxy-6-methoxy-1-benzothiophene-2-carboxylate
CID 131431329
methyl 2-methoxy-5-methylsulfinylbenzoate
CID 18464431
methyl 5-fluoro-4-fluorosulfanyl-1-benzothiophene-2-carboxylate
CID 177150642

Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfinyl-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-methylsulfinyl-1-benzothiophene-2-carboxylate (CID 118424924) is methyl 5-methylsulfinyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-methylsulfinyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-methylsulfinyl-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(S(C)=O)ccc2s1.
What is the InChIKey of methyl 5-methylsulfinyl-1-benzothiophene-2-carboxylate?
The InChIKey is NYMUFISKKVXTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S2/c1-14-11(12)10-6-7-5-8(16(2)13)3-4-9(7)15-10/h3-6H,1-2H3.
What are the key properties of methyl 5-methylsulfinyl-1-benzothiophene-2-carboxylate?
methyl 5-methylsulfinyl-1-benzothiophene-2-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylsulfinyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 118424924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).