3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)-1-benzothiophene-2-carboxamide

C21H26ClN3OS — CID 2811234

IUPAC3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)-1-benzothiophene-2-carboxamide
SMILESCn1nc(C(C)(C)C)c(NC(=O)c2sc3ccccc3c2Cl)c1C(C)(C)C
InChIInChI=1S/C21H26ClN3OS/c1-20(2,3)17-15(18(21(4,5)6)25(7)24-17)23-19(26)16-14(22)12-10-8-9-11-13(12)27-16/h8-11H,1-7H3,(H,23,26)
InChIKeyLTOWJNVXPWCODE-UHFFFAOYSA-N
MW403.98 g/mol
LogP6.14
Rot. Bonds2

About 3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)-1-benzothiophene-2-carboxamide

3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)-1-benzothiophene-2-carboxamide (PubChem CID 2811234) has the molecular formula C21H26ClN3OS and a molecular weight of 403.98 g/mol. Its IUPAC name is 3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)-1-benzothiophene-2-carboxamide
PubChem CID2811234
Molecular FormulaC21H26ClN3OS
Molecular Weight403.98 g/mol
Exact Mass403.15
IUPAC Name3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)-1-benzothiophene-2-carboxamide
SMILESCn1nc(C(C)(C)C)c(NC(=O)c2sc3ccccc3c2Cl)c1C(C)(C)C
InChIInChI=1S/C21H26ClN3OS/c1-20(2,3)17-15(18(21(4,5)6)25(7)24-17)23-19(26)16-14(22)12-10-8-9-11-13(12)27-16/h8-11H,1-7H3,(H,23,26)
InChIKeyLTOWJNVXPWCODE-UHFFFAOYSA-N
XLogP6.14
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.98
LogP ≤ 56.14
H-Bond Donors ≤ 51
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-chloro-N-[3,5-di(tert-butyl)-1-methyl-1H-pyrazol-4-yl]-2-thiophenecarboxamide
CID 2811235
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
N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-thiophenecarboxamide
CID 1225355
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
N-(2-chlorophenyl)-5-(1-methyl-3-phenylpyrazol-5-yl)thiophene-2-carboxamide
CID 68062186
3-chloro-N-[1-(2,6-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-benzothiophene-2-carboxamide
CID 995289
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-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 995490

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)-1-benzothiophene-2-carboxamide (CID 2811234) is 3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)-1-benzothiophene-2-carboxamide is Cn1nc(C(C)(C)C)c(NC(=O)c2sc3ccccc3c2Cl)c1C(C)(C)C.
What is the InChIKey of 3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is LTOWJNVXPWCODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3OS/c1-20(2,3)17-15(18(21(4,5)6)25(7)24-17)23-19(26)16-14(22)12-10-8-9-11-13(12)27-16/h8-11H,1-7H3,(H,23,26).
What are the key properties of 3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 403.98 g/mol, XLogP of 6.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2811234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).