ethyl 2-benzamido-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carboxylate

C20H23NO3S — CID 139391610

IUPACethyl 2-benzamido-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2)sc2c1C(C)(C)CCC2
InChIInChI=1S/C20H23NO3S/c1-4-24-19(23)15-16-14(11-8-12-20(16,2)3)25-18(15)21-17(22)13-9-6-5-7-10-13/h5-7,9-10H,4,8,11-12H2,1-3H3,(H,21,22)
InChIKeyABQWALISKBLEFZ-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.79
Rot. Bonds4

About ethyl 2-benzamido-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carboxylate

ethyl 2-benzamido-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carboxylate (PubChem CID 139391610) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is ethyl 2-benzamido-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzamido-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carboxylate
PubChem CID139391610
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Nameethyl 2-benzamido-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2)sc2c1C(C)(C)CCC2
InChIInChI=1S/C20H23NO3S/c1-4-24-19(23)15-16-14(11-8-12-20(16,2)3)25-18(15)21-17(22)13-9-6-5-7-10-13/h5-7,9-10H,4,8,11-12H2,1-3H3,(H,21,22)
InChIKeyABQWALISKBLEFZ-UHFFFAOYSA-N
XLogP4.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-benzamido-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

2-benzamido-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylic acid
CID 139396783
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 2-[(3-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2352160
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 2-[(4-benzoylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4150620
ethyl 2-[[4-(2-phenylethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4956341
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
ethyl 2-(naphthalene-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1049875
ethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7267100
ethyl 2-[(2,6-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3353627
ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
ethyl 2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7579207

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzamido-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-benzamido-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carboxylate (CID 139391610) is ethyl 2-benzamido-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-benzamido-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-benzamido-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c1C(C)(C)CCC2.
What is the InChIKey of ethyl 2-benzamido-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carboxylate?
The InChIKey is ABQWALISKBLEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-4-24-19(23)15-16-14(11-8-12-20(16,2)3)25-18(15)21-17(22)13-9-6-5-7-10-13/h5-7,9-10H,4,8,11-12H2,1-3H3,(H,21,22).
What are the key properties of ethyl 2-benzamido-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carboxylate?
ethyl 2-benzamido-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carboxylate has a molecular weight of 357.48 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzamido-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 139391610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).