ethyl 2-[[3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H24F3N3O3S2 — CID 5103704

IUPACethyl 2-[[3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(CSc3nc(C)cc(C(F)(F)F)n3)c2)sc2c1CCCC2
InChIInChI=1S/C25H24F3N3O3S2/c1-3-34-23(33)20-17-9-4-5-10-18(17)36-22(20)31-21(32)16-8-6-7-15(12-16)13-35-24-29-14(2)11-19(30-24)25(26,27)28/h6-8,11-12H,3-5,9-10,13H2,1-2H3,(H,31,32)
InChIKeyGYBPRTCBIPGKGV-UHFFFAOYSA-N
MW535.61 g/mol
LogP6.47
Rot. Bonds7

About ethyl 2-[[3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5103704) has the molecular formula C25H24F3N3O3S2 and a molecular weight of 535.61 g/mol. Its IUPAC name is ethyl 2-[[3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5103704
Molecular FormulaC25H24F3N3O3S2
Molecular Weight535.61 g/mol
Exact Mass535.12
IUPAC Nameethyl 2-[[3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(CSc3nc(C)cc(C(F)(F)F)n3)c2)sc2c1CCCC2
InChIInChI=1S/C25H24F3N3O3S2/c1-3-34-23(33)20-17-9-4-5-10-18(17)36-22(20)31-21(32)16-8-6-7-15(12-16)13-35-24-29-14(2)11-19(30-24)25(26,27)28/h6-8,11-12H,3-5,9-10,13H2,1-2H3,(H,31,32)
InChIKeyGYBPRTCBIPGKGV-UHFFFAOYSA-N
XLogP6.47
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3144657
ethyl 2-[(3-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2352160
ethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7267100
ethyl 2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 66637647
ethyl 2-[(2,6-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3353627
ethyl 2-[(3,4-difluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2384138
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
propyl 2-[(3-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5146756
ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
ethyl 2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4732263
ethyl 2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7579207
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 ethyl 2-[[3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5103704) is ethyl 2-[[3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccc(CSc3nc(C)cc(C(F)(F)F)n3)c2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GYBPRTCBIPGKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O3S2/c1-3-34-23(33)20-17-9-4-5-10-18(17)36-22(20)31-21(32)16-8-6-7-15(12-16)13-35-24-29-14(2)11-19(30-24)25(26,27)28/h6-8,11-12H,3-5,9-10,13H2,1-2H3,(H,31,32).
What are the key properties of ethyl 2-[[3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 535.61 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5103704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).