N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]thieno[3,2-b][1]benzothiole-2-carboxamide

C20H13F3N2O2S2 — CID 112815044

IUPACN-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]thieno[3,2-b][1]benzothiole-2-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(NC(=O)c2cc3sc4ccccc4c3s2)cc1
InChIInChI=1S/C20H13F3N2O2S2/c21-20(22,23)10-24-18(26)11-5-7-12(8-6-11)25-19(27)16-9-15-17(29-16)13-3-1-2-4-14(13)28-15/h1-9H,10H2,(H,24,26)(H,25,27)
InChIKeyCTYSZHRJFVUUDW-UHFFFAOYSA-N
MW434.46 g/mol
LogP5.66
Rot. Bonds4

About N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]thieno[3,2-b][1]benzothiole-2-carboxamide

N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]thieno[3,2-b][1]benzothiole-2-carboxamide (PubChem CID 112815044) has the molecular formula C20H13F3N2O2S2 and a molecular weight of 434.46 g/mol. Its IUPAC name is N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]thieno[3,2-b][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]thieno[3,2-b][1]benzothiole-2-carboxamide
PubChem CID112815044
Molecular FormulaC20H13F3N2O2S2
Molecular Weight434.46 g/mol
Exact Mass434.04
IUPAC NameN-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]thieno[3,2-b][1]benzothiole-2-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(NC(=O)c2cc3sc4ccccc4c3s2)cc1
InChIInChI=1S/C20H13F3N2O2S2/c21-20(22,23)10-24-18(26)11-5-7-12(8-6-11)25-19(27)16-9-15-17(29-16)13-3-1-2-4-14(13)28-15/h1-9H,10H2,(H,24,26)(H,25,27)
InChIKeyCTYSZHRJFVUUDW-UHFFFAOYSA-N
XLogP5.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.46
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]thieno[3,2-b][1]benzothiole-2-carboxamide?
The IUPAC name of N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]thieno[3,2-b][1]benzothiole-2-carboxamide (CID 112815044) is N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]thieno[3,2-b][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]thieno[3,2-b][1]benzothiole-2-carboxamide?
The canonical SMILES for N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]thieno[3,2-b][1]benzothiole-2-carboxamide is O=C(NCC(F)(F)F)c1ccc(NC(=O)c2cc3sc4ccccc4c3s2)cc1.
What is the InChIKey of N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]thieno[3,2-b][1]benzothiole-2-carboxamide?
The InChIKey is CTYSZHRJFVUUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O2S2/c21-20(22,23)10-24-18(26)11-5-7-12(8-6-11)25-19(27)16-9-15-17(29-16)13-3-1-2-4-14(13)28-15/h1-9H,10H2,(H,24,26)(H,25,27).
What are the key properties of N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]thieno[3,2-b][1]benzothiole-2-carboxamide?
N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]thieno[3,2-b][1]benzothiole-2-carboxamide has a molecular weight of 434.46 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]thieno[3,2-b][1]benzothiole-2-carboxamide is sourced from PubChem (CID 112815044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).