[[5-(benzimidazol-1-yl)-2-carbamoylthiophen-3-yl]-[2-(trifluoromethyl)phenyl]methyl] N-benzylcarbamate

C28H21F3N4O3S — CID 91539477

IUPAC[[5-(benzimidazol-1-yl)-2-carbamoylthiophen-3-yl]-[2-(trifluoromethyl)phenyl]methyl] N-benzylcarbamate
SMILESNC(=O)c1sc(-n2cnc3ccccc32)cc1C(OC(=O)NCc1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C28H21F3N4O3S/c29-28(30,31)20-11-5-4-10-18(20)24(38-27(37)33-15-17-8-2-1-3-9-17)19-14-23(39-25(19)26(32)36)35-16-34-21-12-6-7-13-22(21)35/h1-14,16,24H,15H2,(H2,32,36)(H,33,37)
InChIKeyOHQWIOIHUCPWKZ-UHFFFAOYSA-N
MW550.56 g/mol
LogP6.22
Rot. Bonds7

About [[5-(benzimidazol-1-yl)-2-carbamoylthiophen-3-yl]-[2-(trifluoromethyl)phenyl]methyl] N-benzylcarbamate

[[5-(benzimidazol-1-yl)-2-carbamoylthiophen-3-yl]-[2-(trifluoromethyl)phenyl]methyl] N-benzylcarbamate (PubChem CID 91539477) has the molecular formula C28H21F3N4O3S and a molecular weight of 550.56 g/mol. Its IUPAC name is [[5-(benzimidazol-1-yl)-2-carbamoylthiophen-3-yl]-[2-(trifluoromethyl)phenyl]methyl] N-benzylcarbamate.

Molecular Properties

Compound Name[[5-(benzimidazol-1-yl)-2-carbamoylthiophen-3-yl]-[2-(trifluoromethyl)phenyl]methyl] N-benzylcarbamate
PubChem CID91539477
Molecular FormulaC28H21F3N4O3S
Molecular Weight550.56 g/mol
Exact Mass550.13
IUPAC Name[[5-(benzimidazol-1-yl)-2-carbamoylthiophen-3-yl]-[2-(trifluoromethyl)phenyl]methyl] N-benzylcarbamate
SMILESNC(=O)c1sc(-n2cnc3ccccc32)cc1C(OC(=O)NCc1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C28H21F3N4O3S/c29-28(30,31)20-11-5-4-10-18(20)24(38-27(37)33-15-17-8-2-1-3-9-17)19-14-23(39-25(19)26(32)36)35-16-34-21-12-6-7-13-22(21)35/h1-14,16,24H,15H2,(H2,32,36)(H,33,37)
InChIKeyOHQWIOIHUCPWKZ-UHFFFAOYSA-N
XLogP6.22
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [[5-(benzimidazol-1-yl)-2-carbamoylthiophen-3-yl]-[2-(trifluoromethyl)phenyl]methyl] N-benzylcarbamate?
The IUPAC name of [[5-(benzimidazol-1-yl)-2-carbamoylthiophen-3-yl]-[2-(trifluoromethyl)phenyl]methyl] N-benzylcarbamate (CID 91539477) is [[5-(benzimidazol-1-yl)-2-carbamoylthiophen-3-yl]-[2-(trifluoromethyl)phenyl]methyl] N-benzylcarbamate.
What is the SMILES notation for [[5-(benzimidazol-1-yl)-2-carbamoylthiophen-3-yl]-[2-(trifluoromethyl)phenyl]methyl] N-benzylcarbamate?
The canonical SMILES for [[5-(benzimidazol-1-yl)-2-carbamoylthiophen-3-yl]-[2-(trifluoromethyl)phenyl]methyl] N-benzylcarbamate is NC(=O)c1sc(-n2cnc3ccccc32)cc1C(OC(=O)NCc1ccccc1)c1ccccc1C(F)(F)F.
What is the InChIKey of [[5-(benzimidazol-1-yl)-2-carbamoylthiophen-3-yl]-[2-(trifluoromethyl)phenyl]methyl] N-benzylcarbamate?
The InChIKey is OHQWIOIHUCPWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O3S/c29-28(30,31)20-11-5-4-10-18(20)24(38-27(37)33-15-17-8-2-1-3-9-17)19-14-23(39-25(19)26(32)36)35-16-34-21-12-6-7-13-22(21)35/h1-14,16,24H,15H2,(H2,32,36)(H,33,37).
What are the key properties of [[5-(benzimidazol-1-yl)-2-carbamoylthiophen-3-yl]-[2-(trifluoromethyl)phenyl]methyl] N-benzylcarbamate?
[[5-(benzimidazol-1-yl)-2-carbamoylthiophen-3-yl]-[2-(trifluoromethyl)phenyl]methyl] N-benzylcarbamate has a molecular weight of 550.56 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(benzimidazol-1-yl)-2-carbamoylthiophen-3-yl]-[2-(trifluoromethyl)phenyl]methyl] N-benzylcarbamate is sourced from PubChem (CID 91539477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).