3-chloro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide

C18H15ClF3N3OS — CID 71897034

IUPAC3-chloro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESCn1ncc2c1CCCC2NC(=O)c1sc2cc(C(F)(F)F)ccc2c1Cl
InChIInChI=1S/C18H15ClF3N3OS/c1-25-13-4-2-3-12(11(13)8-23-25)24-17(26)16-15(19)10-6-5-9(18(20,21)22)7-14(10)27-16/h5-8,12H,2-4H2,1H3,(H,24,26)
InChIKeyPSIKQRRIJSMJHA-UHFFFAOYSA-N
MW413.85 g/mol
LogP5.11
Rot. Bonds2

About 3-chloro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide (PubChem CID 71897034) has the molecular formula C18H15ClF3N3OS and a molecular weight of 413.85 g/mol. Its IUPAC name is 3-chloro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
PubChem CID71897034
Molecular FormulaC18H15ClF3N3OS
Molecular Weight413.85 g/mol
Exact Mass413.06
IUPAC Name3-chloro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESCn1ncc2c1CCCC2NC(=O)c1sc2cc(C(F)(F)F)ccc2c1Cl
InChIInChI=1S/C18H15ClF3N3OS/c1-25-13-4-2-3-12(11(13)8-23-25)24-17(26)16-15(19)10-6-5-9(18(20,21)22)7-14(10)27-16/h5-8,12H,2-4H2,1H3,(H,24,26)
InChIKeyPSIKQRRIJSMJHA-UHFFFAOYSA-N
XLogP5.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.85
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide (CID 71897034) is 3-chloro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide is Cn1ncc2c1CCCC2NC(=O)c1sc2cc(C(F)(F)F)ccc2c1Cl.
What is the InChIKey of 3-chloro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is PSIKQRRIJSMJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3OS/c1-25-13-4-2-3-12(11(13)8-23-25)24-17(26)16-15(19)10-6-5-9(18(20,21)22)7-14(10)27-16/h5-8,12H,2-4H2,1H3,(H,24,26).
What are the key properties of 3-chloro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 413.85 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71897034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).