methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C11H14O2S — CID 59887387

IUPACmethyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(C)sc2c1CCCC2
InChIInChI=1S/C11H14O2S/c1-7-10(11(12)13-2)8-5-3-4-6-9(8)14-7/h3-6H2,1-2H3
InChIKeyGYJNFWNXZRCRRA-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.72
Rot. Bonds1

About methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 59887387) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID59887387
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Namemethyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(C)sc2c1CCCC2
InChIInChI=1S/C11H14O2S/c1-7-10(11(12)13-2)8-5-3-4-6-9(8)14-7/h3-6H2,1-2H3
InChIKeyGYJNFWNXZRCRRA-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-formyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23301505
1-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone
CID 86155962
2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 20676172
methyl 2-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 90396396
methyl 2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 155389572
methyl 2-[[2-methyl-2-(methylamino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 62846380
diethyl 2-[[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]methylidene]propanedioate
CID 46371007
3-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-methylamino]propanoic acid
CID 95508225
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
(1R,6R)-6-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 996435
(1S,6S)-6-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 996436

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 59887387) is methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(C)sc2c1CCCC2.
What is the InChIKey of methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GYJNFWNXZRCRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-7-10(11(12)13-2)8-5-3-4-6-9(8)14-7/h3-6H2,1-2H3.
What are the key properties of methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 210.30 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 59887387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).