ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate

C18H19NO3S — CID 769095

IUPACethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C18H19NO3S/c1-2-22-18(21)12-7-9-13(10-8-12)19-17(20)15-11-23-16-6-4-3-5-14(15)16/h7-11H,2-6H2,1H3,(H,19,20)
InChIKeyCCTSFIUDZXWNPO-UHFFFAOYSA-N
MW329.42 g/mol
LogP4.06
Rot. Bonds4

About ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate

ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate (PubChem CID 769095) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate
PubChem CID769095
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Nameethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C18H19NO3S/c1-2-22-18(21)12-7-9-13(10-8-12)19-17(20)15-11-23-16-6-4-3-5-14(15)16/h7-11H,2-6H2,1H3,(H,19,20)
InChIKeyCCTSFIUDZXWNPO-UHFFFAOYSA-N
XLogP4.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-carbamoylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17015665
N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 131914496
N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18863092
N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2146376
ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carboxylate
CID 18863094
ethyl 4-[[2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 991373
ethyl 4-[(2-hydroxybenzoyl)amino]benzoate
CID 5274015
N-(3,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4248880
N-[5-[(2-methoxyacetyl)amino]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 131944660
ethyl 4-[[2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate;hydrochloride
CID 163325865
N-(4-chloro-3-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154852349
ethyl 4-[(2-methyl-1H-pyrrole-3-carbonyl)amino]benzoate
CID 110695822

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate?
The IUPAC name of ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate (CID 769095) is ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate.
What is the SMILES notation for ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate?
The canonical SMILES for ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate is CCOC(=O)c1ccc(NC(=O)c2csc3c2CCCC3)cc1.
What is the InChIKey of ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate?
The InChIKey is CCTSFIUDZXWNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-2-22-18(21)12-7-9-13(10-8-12)19-17(20)15-11-23-16-6-4-3-5-14(15)16/h7-11H,2-6H2,1H3,(H,19,20).
What are the key properties of ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate?
ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate has a molecular weight of 329.42 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate is sourced from PubChem (CID 769095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).