3,4-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide

C15H13Cl2N3OS — CID 1291492

IUPAC3,4-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCN(Cc1cnn(C)c1)C(=O)c1sc2cccc(Cl)c2c1Cl
InChIInChI=1S/C15H13Cl2N3OS/c1-19(7-9-6-18-20(2)8-9)15(21)14-13(17)12-10(16)4-3-5-11(12)22-14/h3-6,8H,7H2,1-2H3
InChIKeyPEBMZSMRLDIGGT-UHFFFAOYSA-N
MW354.26 g/mol
LogP4.21
Rot. Bonds3

About 3,4-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide

3,4-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 1291492) has the molecular formula C15H13Cl2N3OS and a molecular weight of 354.26 g/mol. Its IUPAC name is 3,4-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID1291492
Molecular FormulaC15H13Cl2N3OS
Molecular Weight354.26 g/mol
Exact Mass353.02
IUPAC Name3,4-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCN(Cc1cnn(C)c1)C(=O)c1sc2cccc(Cl)c2c1Cl
InChIInChI=1S/C15H13Cl2N3OS/c1-19(7-9-6-18-20(2)8-9)15(21)14-13(17)12-10(16)4-3-5-11(12)22-14/h3-6,8H,7H2,1-2H3
InChIKeyPEBMZSMRLDIGGT-UHFFFAOYSA-N
XLogP4.21
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,4-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide (CID 1291492) is 3,4-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,4-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,4-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide is CN(Cc1cnn(C)c1)C(=O)c1sc2cccc(Cl)c2c1Cl.
What is the InChIKey of 3,4-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is PEBMZSMRLDIGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3OS/c1-19(7-9-6-18-20(2)8-9)15(21)14-13(17)12-10(16)4-3-5-11(12)22-14/h3-6,8H,7H2,1-2H3.
What are the key properties of 3,4-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide?
3,4-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 354.26 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1291492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).