3,4,6-trichloro-N-(1-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide

C13H8Cl3N3OS — CID 51228907

IUPAC3,4,6-trichloro-N-(1-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide
SMILESCn1ccc(NC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)n1
InChIInChI=1S/C13H8Cl3N3OS/c1-19-3-2-9(18-19)17-13(20)12-11(16)10-7(15)4-6(14)5-8(10)21-12/h2-5H,1H3,(H,17,18,20)
InChIKeyYJFKRWJIXOLOCH-UHFFFAOYSA-N
MW360.65 g/mol
LogP4.85
Rot. Bonds2

About 3,4,6-trichloro-N-(1-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide

3,4,6-trichloro-N-(1-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide (PubChem CID 51228907) has the molecular formula C13H8Cl3N3OS and a molecular weight of 360.65 g/mol. Its IUPAC name is 3,4,6-trichloro-N-(1-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,4,6-trichloro-N-(1-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide
PubChem CID51228907
Molecular FormulaC13H8Cl3N3OS
Molecular Weight360.65 g/mol
Exact Mass358.95
IUPAC Name3,4,6-trichloro-N-(1-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide
SMILESCn1ccc(NC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)n1
InChIInChI=1S/C13H8Cl3N3OS/c1-19-3-2-9(18-19)17-13(20)12-11(16)10-7(15)4-6(14)5-8(10)21-12/h2-5H,1H3,(H,17,18,20)
InChIKeyYJFKRWJIXOLOCH-UHFFFAOYSA-N
XLogP4.85
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.65
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-amino-2-oxoethyl)phenyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide
CID 55669936
3,4,6-trichloro-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1-benzothiophene-2-carboxamide
CID 112812971
5-(3-chlorophenyl)-4-methyl-N-(1-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 98291143
3-amino-6-methoxy-N-(1-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide
CID 81301403
3,4,6-trichloro-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 47100241
2-amino-4-methyl-N-(1-methylpyrazol-3-yl)-1,3-thiazole-5-carboxamide
CID 62794451
2-chloro-6-fluoro-N-(1-methylpyrazol-3-yl)benzamide
CID 51228899
4-(3,5-dichlorophenyl)-6-methyl-N-(1-methylpyrazol-3-yl)pyridine-2-carboxamide
CID 24820920
3-amino-N-(1-methylpyrazol-3-yl)thieno[2,3-c]pyridine-2-carboxamide
CID 114289415
3,4-dichloro-N-(4-methyl-2-pyridinyl)-1-benzothiophene-2-carboxamide
CID 4676424
6-chloro-2-methyl-N-(1-methylpyrazol-3-yl)pyrimidine-4-carboxamide
CID 75538764
3,4-dichloro-N-(1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide
CID 5074180

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trichloro-N-(1-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,4,6-trichloro-N-(1-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide (CID 51228907) is 3,4,6-trichloro-N-(1-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,4,6-trichloro-N-(1-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,4,6-trichloro-N-(1-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide is Cn1ccc(NC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)n1.
What is the InChIKey of 3,4,6-trichloro-N-(1-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is YJFKRWJIXOLOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3N3OS/c1-19-3-2-9(18-19)17-13(20)12-11(16)10-7(15)4-6(14)5-8(10)21-12/h2-5H,1H3,(H,17,18,20).
What are the key properties of 3,4,6-trichloro-N-(1-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide?
3,4,6-trichloro-N-(1-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 360.65 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trichloro-N-(1-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 51228907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).