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

C17H17Cl2N3OS — CID 995490

IUPAC3,4-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCCn1cc(CN(C)C(=O)c2sc3cccc(Cl)c3c2Cl)c(C)n1
InChIInChI=1S/C17H17Cl2N3OS/c1-4-22-9-11(10(2)20-22)8-21(3)17(23)16-15(19)14-12(18)6-5-7-13(14)24-16/h5-7,9H,4,8H2,1-3H3
InChIKeyKPQGRVKYQYTWCE-UHFFFAOYSA-N
MW382.32 g/mol
LogP5.01
Rot. Bonds4

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

3,4-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 995490) has the molecular formula C17H17Cl2N3OS and a molecular weight of 382.32 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID995490
Molecular FormulaC17H17Cl2N3OS
Molecular Weight382.32 g/mol
Exact Mass381.05
IUPAC Name3,4-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCCn1cc(CN(C)C(=O)c2sc3cccc(Cl)c3c2Cl)c(C)n1
InChIInChI=1S/C17H17Cl2N3OS/c1-4-22-9-11(10(2)20-22)8-21(3)17(23)16-15(19)14-12(18)6-5-7-13(14)24-16/h5-7,9H,4,8H2,1-3H3
InChIKeyKPQGRVKYQYTWCE-UHFFFAOYSA-N
XLogP5.01
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.32
LogP ≤ 55.01
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
3,6-dichloro-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 1291726
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-(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
(3,4-Dichloro-1-benzothiophen-2-yl){4-[2-(pyridin-2-yl)ethyl]piperazin-1-yl}methanone
CID 17583360

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,4-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide (CID 995490) is 3,4-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,4-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,4-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide is CCn1cc(CN(C)C(=O)c2sc3cccc(Cl)c3c2Cl)c(C)n1.
What is the InChIKey of 3,4-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is KPQGRVKYQYTWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3OS/c1-4-22-9-11(10(2)20-22)8-21(3)17(23)16-15(19)14-12(18)6-5-7-13(14)24-16/h5-7,9H,4,8H2,1-3H3.
What are the key properties of 3,4-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide?
3,4-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 382.32 g/mol, XLogP of 5.01, 4 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-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 995490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).