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

C16H15Cl2N3OS — CID 2168951

IUPAC3,4-dichloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1sc2cccc(Cl)c2c1Cl
InChIInChI=1S/C16H15Cl2N3OS/c1-9-10(8-21(3)19-9)7-20(2)16(22)15-14(18)13-11(17)5-4-6-12(13)23-15/h4-6,8H,7H2,1-3H3
InChIKeyWQEFITVARAYUNU-UHFFFAOYSA-N
MW368.29 g/mol
LogP4.52
Rot. Bonds3

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

3,4-dichloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 2168951) has the molecular formula C16H15Cl2N3OS and a molecular weight of 368.29 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID2168951
Molecular FormulaC16H15Cl2N3OS
Molecular Weight368.29 g/mol
Exact Mass367.03
IUPAC Name3,4-dichloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1sc2cccc(Cl)c2c1Cl
InChIInChI=1S/C16H15Cl2N3OS/c1-9-10(8-21(3)19-9)7-20(2)16(22)15-14(18)13-11(17)5-4-6-12(13)23-15/h4-6,8H,7H2,1-3H3
InChIKeyWQEFITVARAYUNU-UHFFFAOYSA-N
XLogP4.52
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 54.52
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-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,4-dichloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide (CID 2168951) is 3,4-dichloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,4-dichloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,4-dichloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide is Cc1nn(C)cc1CN(C)C(=O)c1sc2cccc(Cl)c2c1Cl.
What is the InChIKey of 3,4-dichloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is WQEFITVARAYUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3OS/c1-9-10(8-21(3)19-9)7-20(2)16(22)15-14(18)13-11(17)5-4-6-12(13)23-15/h4-6,8H,7H2,1-3H3.
What are the key properties of 3,4-dichloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide?
3,4-dichloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 368.29 g/mol, XLogP of 4.52, 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-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2168951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).