6-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]-1-benzothiophene-3-carboxamide

C17H12F3N3O3S2 — CID 11177821

IUPAC6-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Nc2ccc(SC(F)(F)F)cc2)sc2cc(O)ccc12
InChIInChI=1S/C17H12F3N3O3S2/c18-17(19,20)28-10-4-1-8(2-5-10)22-16(26)23-15-13(14(21)25)11-6-3-9(24)7-12(11)27-15/h1-7,24H,(H2,21,25)(H2,22,23,26)
InChIKeyQRUBSBVSMVDDBP-UHFFFAOYSA-N
MW427.43 g/mol
LogP4.96
Rot. Bonds4

About 6-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]-1-benzothiophene-3-carboxamide

6-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]-1-benzothiophene-3-carboxamide (PubChem CID 11177821) has the molecular formula C17H12F3N3O3S2 and a molecular weight of 427.43 g/mol. Its IUPAC name is 6-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]-1-benzothiophene-3-carboxamide
PubChem CID11177821
Molecular FormulaC17H12F3N3O3S2
Molecular Weight427.43 g/mol
Exact Mass427.03
IUPAC Name6-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Nc2ccc(SC(F)(F)F)cc2)sc2cc(O)ccc12
InChIInChI=1S/C17H12F3N3O3S2/c18-17(19,20)28-10-4-1-8(2-5-10)22-16(26)23-15-13(14(21)25)11-6-3-9(24)7-12(11)27-15/h1-7,24H,(H2,21,25)(H2,22,23,26)
InChIKeyQRUBSBVSMVDDBP-UHFFFAOYSA-N
XLogP4.96
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]-1-benzothiophene-3-carboxamide (CID 11177821) is 6-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)Nc2ccc(SC(F)(F)F)cc2)sc2cc(O)ccc12.
What is the InChIKey of 6-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]-1-benzothiophene-3-carboxamide?
The InChIKey is QRUBSBVSMVDDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3S2/c18-17(19,20)28-10-4-1-8(2-5-10)22-16(26)23-15-13(14(21)25)11-6-3-9(24)7-12(11)27-15/h1-7,24H,(H2,21,25)(H2,22,23,26).
What are the key properties of 6-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]-1-benzothiophene-3-carboxamide?
6-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]-1-benzothiophene-3-carboxamide has a molecular weight of 427.43 g/mol, XLogP of 4.96, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 11177821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).