ethyl 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C16H15F3N2O3S2 — CID 84560234

IUPACethyl 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2scnc2C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C16H15F3N2O3S2/c1-2-24-15(23)10-8-5-3-4-6-9(8)26-14(10)21-13(22)11-12(16(17,18)19)20-7-25-11/h7H,2-6H2,1H3,(H,21,22)
InChIKeyYIQYRJDJSDZHBA-UHFFFAOYSA-N
MW404.44 g/mol
LogP4.53
Rot. Bonds4

About ethyl 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 84560234) has the molecular formula C16H15F3N2O3S2 and a molecular weight of 404.44 g/mol. Its IUPAC name is ethyl 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID84560234
Molecular FormulaC16H15F3N2O3S2
Molecular Weight404.44 g/mol
Exact Mass404.05
IUPAC Nameethyl 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2scnc2C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C16H15F3N2O3S2/c1-2-24-15(23)10-8-5-3-4-6-9(8)26-14(10)21-13(22)11-12(16(17,18)19)20-7-25-11/h7H,2-6H2,1H3,(H,21,22)
InChIKeyYIQYRJDJSDZHBA-UHFFFAOYSA-N
XLogP4.53
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4,5-dimethyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carboxylate
CID 84561349
ethyl 2-(1,3-thiazole-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 84561013
ethyl 2-[[3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-2,4,6-trimethylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4307959
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
ethyl 2-[(2,6-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3353627
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-[(3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1115914
ethyl 2-(anthracene-9-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23876539
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
ethyl 2-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601
ethyl 4-phenyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carboxylate
CID 84560238
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 84560234) is ethyl 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2scnc2C(F)(F)F)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YIQYRJDJSDZHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3S2/c1-2-24-15(23)10-8-5-3-4-6-9(8)26-14(10)21-13(22)11-12(16(17,18)19)20-7-25-11/h7H,2-6H2,1H3,(H,21,22).
What are the key properties of ethyl 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 84560234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).