ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C13H18O2S — CID 114748162

IUPACethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1csc2c1CC(C)CC2C
InChIInChI=1S/C13H18O2S/c1-4-15-13(14)11-7-16-12-9(3)5-8(2)6-10(11)12/h7-9H,4-6H2,1-3H3
InChIKeyPBYRYKHXLVOULY-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.61
Rot. Bonds2

About ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 114748162) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID114748162
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Nameethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1csc2c1CC(C)CC2C
InChIInChI=1S/C13H18O2S/c1-4-15-13(14)11-7-16-12-9(3)5-8(2)6-10(11)12/h7-9H,4-6H2,1-3H3
InChIKeyPBYRYKHXLVOULY-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 165143037
ethyl (5R)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 170560702
6-O-tert-butyl 3-O-ethyl 7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 165143435
ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
CID 64752018
3-O-ethyl 4-O-methyl 2-cyclopentylthiophene-3,4-dicarboxylate
CID 134608459
ethyl 5,7-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carboxylate
CID 116533338
ethyl 6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 114748134
ethyl 4-ethyl-5-methylthiophene-3-carboxylate
CID 114748154
ethyl 1-benzothiophene-3-carboxylate
CID 898679
ethyl 2-chloro-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-5-carboxylate
CID 82065875
ethyl 4-(dichloromethyl)-5-methylthiophene-3-carboxylate
CID 68941601
ethyl 6-(imidazo[1,2-a]pyridine-3-carbonyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 165143269

Frequently Asked Questions

What is the IUPAC name of ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 114748162) is ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1csc2c1CC(C)CC2C.
What is the InChIKey of ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PBYRYKHXLVOULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-4-15-13(14)11-7-16-12-9(3)5-8(2)6-10(11)12/h7-9H,4-6H2,1-3H3.
What are the key properties of ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 238.35 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 114748162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).