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

C16H16ClN3OS — CID 19456514

IUPAC3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(CN(C)C(=O)c2sc3ccccc3c2Cl)cnn1C
InChIInChI=1S/C16H16ClN3OS/c1-10-11(8-18-20(10)3)9-19(2)16(21)15-14(17)12-6-4-5-7-13(12)22-15/h4-8H,9H2,1-3H3
InChIKeyMFEBPRDVZBBDIY-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.87
Rot. Bonds3

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

3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 19456514) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID19456514
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(CN(C)C(=O)c2sc3ccccc3c2Cl)cnn1C
InChIInChI=1S/C16H16ClN3OS/c1-10-11(8-18-20(10)3)9-19(2)16(21)15-14(17)12-6-4-5-7-13(12)22-15/h4-8H,9H2,1-3H3
InChIKeyMFEBPRDVZBBDIY-UHFFFAOYSA-N
XLogP3.87
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[(2-fluorophenyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 31138609
4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,1,3-trimethylpyrazole-5-carboxamide
CID 19575688
N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,3-dimethylbenzamide
CID 19456305
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 34764036
3-chloro-N-methyl-N-phenyl-1-benzothiophene-2-carboxamide
CID 1222512
N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,2,5-trimethylbenzamide
CID 19456466
3-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 18273848
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3,4-trimethoxy-N-methylbenzamide
CID 19456475
3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 17023519
1-[(2-chlorophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278333
4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-nitrobenzamide
CID 17285305
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 26587111

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide (CID 19456514) is 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide is Cc1c(CN(C)C(=O)c2sc3ccccc3c2Cl)cnn1C.
What is the InChIKey of 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is MFEBPRDVZBBDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-10-11(8-18-20(10)3)9-19(2)16(21)15-14(17)12-6-4-5-7-13(12)22-15/h4-8H,9H2,1-3H3.
What are the key properties of 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide?
3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 333.84 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19456514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).