propyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H25NO3S — CID 4230214

IUPACpropyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2ccc(C)c(C)c2)sc2c1CCCC2
InChIInChI=1S/C21H25NO3S/c1-4-11-25-21(24)18-16-7-5-6-8-17(16)26-20(18)22-19(23)15-10-9-13(2)14(3)12-15/h9-10,12H,4-8,11H2,1-3H3,(H,22,23)
InChIKeyTVKOTQZIJZPLAZ-UHFFFAOYSA-N
MW371.50 g/mol
LogP5.06
Rot. Bonds5

About propyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4230214) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is propyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4230214
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Namepropyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2ccc(C)c(C)c2)sc2c1CCCC2
InChIInChI=1S/C21H25NO3S/c1-4-11-25-21(24)18-16-7-5-6-8-17(16)26-20(18)22-19(23)15-10-9-13(2)14(3)12-15/h9-10,12H,4-8,11H2,1-3H3,(H,22,23)
InChIKeyTVKOTQZIJZPLAZ-UHFFFAOYSA-N
XLogP5.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
propyl 2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4626289
propyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5056455
propyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2166697
propyl 2-[(3-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5146756
propyl 2-[(4-phenylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5068860
propyl 2-[(3,5-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4167613
propyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4608397
propyl 2-[(3,5-dinitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3302037
ethyl 2-[(3,4-difluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2384138
ethyl (6S)-2-[(3,4-dimethylbenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7027285
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4230214) is propyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)c2ccc(C)c(C)c2)sc2c1CCCC2.
What is the InChIKey of propyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is TVKOTQZIJZPLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-4-11-25-21(24)18-16-7-5-6-8-17(16)26-20(18)22-19(23)15-10-9-13(2)14(3)12-15/h9-10,12H,4-8,11H2,1-3H3,(H,22,23).
What are the key properties of propyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 371.50 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4230214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).