tert-butyl (E)-3-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]prop-2-enoate

C32H25F7N2O5S — CID 168943389

IUPACtert-butyl (E)-3-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC(C)(C)C)cc1C(=O)Nc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C32H25F7N2O5S/c1-30(2,3)46-25(42)12-6-16-5-11-23(45-4)20(13-16)28(43)41-26-19-9-7-17(31(34,35)36)14-24(19)47-27(26)29(44)40-18-8-10-22(33)21(15-18)32(37,38)39/h5-15H,1-4H3,(H,40,44)(H,41,43)/b12-6+
InChIKeyYQEDQEMNSMNZKW-WUXMJOGZSA-N
MW682.61 g/mol
LogP8.95
Rot. Bonds7

About tert-butyl (E)-3-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]prop-2-enoate

tert-butyl (E)-3-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]prop-2-enoate (PubChem CID 168943389) has the molecular formula C32H25F7N2O5S and a molecular weight of 682.61 g/mol. Its IUPAC name is tert-butyl (E)-3-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]prop-2-enoate
PubChem CID168943389
Molecular FormulaC32H25F7N2O5S
Molecular Weight682.61 g/mol
Exact Mass682.14
IUPAC Nametert-butyl (E)-3-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC(C)(C)C)cc1C(=O)Nc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C32H25F7N2O5S/c1-30(2,3)46-25(42)12-6-16-5-11-23(45-4)20(13-16)28(43)41-26-19-9-7-17(31(34,35)36)14-24(19)47-27(26)29(44)40-18-8-10-22(33)21(15-18)32(37,38)39/h5-15H,1-4H3,(H,40,44)(H,41,43)/b12-6+
InChIKeyYQEDQEMNSMNZKW-WUXMJOGZSA-N
XLogP8.95
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.61
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[(5-iodo-2-methoxybenzoyl)amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943233
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943393
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-methoxy-5-(3-methylsulfanylazetidine-1-carbonyl)benzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943397
tert-butyl 5-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-6-methoxypyridine-3-carboxylate
CID 168943205
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943555
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-[(1R)-1-hydroxyethyl]-1,2-oxazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943515
ethyl 2-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]cyclopropane-1-carboxylate
CID 168943283
1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidine-3-carboxylic acid
CID 168943401
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-(2-hydroxypropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943239
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-(2-hydroxyacetyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943481
N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-5-iodo-2-methoxypyridine-3-carboxamide
CID 168943417
2-[1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidin-3-yl]acetic acid
CID 168943248

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]prop-2-enoate (CID 168943389) is tert-butyl (E)-3-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]prop-2-enoate is COc1ccc(/C=C/C(=O)OC(C)(C)C)cc1C(=O)Nc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2cc(C(F)(F)F)ccc12.
What is the InChIKey of tert-butyl (E)-3-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]prop-2-enoate?
The InChIKey is YQEDQEMNSMNZKW-WUXMJOGZSA-N. The full InChI is InChI=1S/C32H25F7N2O5S/c1-30(2,3)46-25(42)12-6-16-5-11-23(45-4)20(13-16)28(43)41-26-19-9-7-17(31(34,35)36)14-24(19)47-27(26)29(44)40-18-8-10-22(33)21(15-18)32(37,38)39/h5-15H,1-4H3,(H,40,44)(H,41,43)/b12-6+.
What are the key properties of tert-butyl (E)-3-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]prop-2-enoate?
tert-butyl (E)-3-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]prop-2-enoate has a molecular weight of 682.61 g/mol, XLogP of 8.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 168943389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).