2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-7-chloro-6-hydroxy-1-benzothiophene-3-carboxamide

C18H9ClF6N2O3S — CID 11443067

IUPAC2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-7-chloro-6-hydroxy-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc2c(Cl)c(O)ccc12
InChIInChI=1S/C18H9ClF6N2O3S/c19-12-10(28)2-1-9-11(14(26)29)16(31-13(9)12)27-15(30)6-3-7(17(20,21)22)5-8(4-6)18(23,24)25/h1-5,28H,(H2,26,29)(H,27,30)
InChIKeyIHGIDRBRNGUNLK-UHFFFAOYSA-N
MW482.79 g/mol
LogP5.65
Rot. Bonds3

About 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-7-chloro-6-hydroxy-1-benzothiophene-3-carboxamide

2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-7-chloro-6-hydroxy-1-benzothiophene-3-carboxamide (PubChem CID 11443067) has the molecular formula C18H9ClF6N2O3S and a molecular weight of 482.79 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-7-chloro-6-hydroxy-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-7-chloro-6-hydroxy-1-benzothiophene-3-carboxamide
PubChem CID11443067
Molecular FormulaC18H9ClF6N2O3S
Molecular Weight482.79 g/mol
Exact Mass481.99
IUPAC Name2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-7-chloro-6-hydroxy-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc2c(Cl)c(O)ccc12
InChIInChI=1S/C18H9ClF6N2O3S/c19-12-10(28)2-1-9-11(14(26)29)16(31-13(9)12)27-15(30)6-3-7(17(20,21)22)5-8(4-6)18(23,24)25/h1-5,28H,(H2,26,29)(H,27,30)
InChIKeyIHGIDRBRNGUNLK-UHFFFAOYSA-N
XLogP5.65
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-7-chloro-6-hydroxy-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-7-chloro-6-hydroxy-1-benzothiophene-3-carboxamide (CID 11443067) is 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-7-chloro-6-hydroxy-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-7-chloro-6-hydroxy-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-7-chloro-6-hydroxy-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc2c(Cl)c(O)ccc12.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-7-chloro-6-hydroxy-1-benzothiophene-3-carboxamide?
The InChIKey is IHGIDRBRNGUNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF6N2O3S/c19-12-10(28)2-1-9-11(14(26)29)16(31-13(9)12)27-15(30)6-3-7(17(20,21)22)5-8(4-6)18(23,24)25/h1-5,28H,(H2,26,29)(H,27,30).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-7-chloro-6-hydroxy-1-benzothiophene-3-carboxamide?
2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-7-chloro-6-hydroxy-1-benzothiophene-3-carboxamide has a molecular weight of 482.79 g/mol, XLogP of 5.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-7-chloro-6-hydroxy-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 11443067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).