3,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide

C16H15Cl2N3OS — CID 1291726

IUPAC3,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(CN(C)C(=O)c2sc3cc(Cl)ccc3c2Cl)cnn1C
InChIInChI=1S/C16H15Cl2N3OS/c1-9-10(7-19-21(9)3)8-20(2)16(22)15-14(18)12-5-4-11(17)6-13(12)23-15/h4-7H,8H2,1-3H3
InChIKeyMCHHIVPKCIXZTA-UHFFFAOYSA-N
MW368.29 g/mol
LogP4.52
Rot. Bonds3

About 3,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 1291726) has the molecular formula C16H15Cl2N3OS and a molecular weight of 368.29 g/mol. Its IUPAC name is 3,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID1291726
Molecular FormulaC16H15Cl2N3OS
Molecular Weight368.29 g/mol
Exact Mass367.03
IUPAC Name3,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(CN(C)C(=O)c2sc3cc(Cl)ccc3c2Cl)cnn1C
InChIInChI=1S/C16H15Cl2N3OS/c1-9-10(7-19-21(9)3)8-20(2)16(22)15-14(18)12-5-4-11(17)6-13(12)23-15/h4-7H,8H2,1-3H3
InChIKeyMCHHIVPKCIXZTA-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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Related Compounds

3-chloro-N-[3,5-dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]-1-benzothiophene-2-carboxamide
CID 1226136
3,4-dichloro-N-[(1-methyl-4-pyrazolyl)methyl]-1-benzothiophene-2-carboxamide
CID 841995
[3-(4-Chlorophenyl)-1-methylthieno[3,2-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 5309217
3-chloro-N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methylene]-1-benzothiophene-2-carbohydrazide
CID 6875069
3,6-dichloro-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6894063
3-chloro-N-[1-(2,4-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-benzothiophene-2-carboxamide
CID 994733
3-chloro-N-[1-(3,4-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-benzothiophene-2-carboxamide
CID 995292
3-chloro-N-[1-(2,6-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-benzothiophene-2-carboxamide
CID 995289
3,4-dichloro-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
CID 1291492
3,4-dichloro-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 2168951
3-chloro-N'-[(1,5-dimethyl-1H-pyrazol-4-yl)methylene]-1-benzothiophene-2-carbohydrazide
CID 6875078
(3-Chloro-6-fluoro-1-benzothiophen-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone
CID 2948628

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide (CID 1291726) is 3,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide is Cc1c(CN(C)C(=O)c2sc3cc(Cl)ccc3c2Cl)cnn1C.
What is the InChIKey of 3,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is MCHHIVPKCIXZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3OS/c1-9-10(7-19-21(9)3)8-20(2)16(22)15-14(18)12-5-4-11(17)6-13(12)23-15/h4-7H,8H2,1-3H3.
What are the key properties of 3,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[(1,5-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 3,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1291726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).