3-chloro-N-[3-(3-methylpyrazol-1-yl)propyl]-1-benzothiophene-2-carboxamide

C16H16ClN3OS — CID 19323905

IUPAC3-chloro-N-[3-(3-methylpyrazol-1-yl)propyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccn(CCCNC(=O)c2sc3ccccc3c2Cl)n1
InChIInChI=1S/C16H16ClN3OS/c1-11-7-10-20(19-11)9-4-8-18-16(21)15-14(17)12-5-2-3-6-13(12)22-15/h2-3,5-7,10H,4,8-9H2,1H3,(H,18,21)
InChIKeyCAJHIZXDAUXVNS-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.88
Rot. Bonds5

About 3-chloro-N-[3-(3-methylpyrazol-1-yl)propyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[3-(3-methylpyrazol-1-yl)propyl]-1-benzothiophene-2-carboxamide (PubChem CID 19323905) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-chloro-N-[3-(3-methylpyrazol-1-yl)propyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3-(3-methylpyrazol-1-yl)propyl]-1-benzothiophene-2-carboxamide
PubChem CID19323905
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name3-chloro-N-[3-(3-methylpyrazol-1-yl)propyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccn(CCCNC(=O)c2sc3ccccc3c2Cl)n1
InChIInChI=1S/C16H16ClN3OS/c1-11-7-10-20(19-11)9-4-8-18-16(21)15-14(17)12-5-2-3-6-13(12)22-15/h2-3,5-7,10H,4,8-9H2,1H3,(H,18,21)
InChIKeyCAJHIZXDAUXVNS-UHFFFAOYSA-N
XLogP3.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide
CID 19326176
3-chloro-N-[(1-methylpyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 19330972
3-chloro-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide
CID 3142178
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
2,4-dichloro-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19323927
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide
CID 19297894
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19323814
N-[3-(3-methylpyrazol-1-yl)propyl]butanamide
CID 19323910
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
3-[(1-acetylazepan-2-yl)methyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 110260131
3-methoxy-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19297962

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(3-methylpyrazol-1-yl)propyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[3-(3-methylpyrazol-1-yl)propyl]-1-benzothiophene-2-carboxamide (CID 19323905) is 3-chloro-N-[3-(3-methylpyrazol-1-yl)propyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[3-(3-methylpyrazol-1-yl)propyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[3-(3-methylpyrazol-1-yl)propyl]-1-benzothiophene-2-carboxamide is Cc1ccn(CCCNC(=O)c2sc3ccccc3c2Cl)n1.
What is the InChIKey of 3-chloro-N-[3-(3-methylpyrazol-1-yl)propyl]-1-benzothiophene-2-carboxamide?
The InChIKey is CAJHIZXDAUXVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-11-7-10-20(19-11)9-4-8-18-16(21)15-14(17)12-5-2-3-6-13(12)22-15/h2-3,5-7,10H,4,8-9H2,1H3,(H,18,21).
What are the key properties of 3-chloro-N-[3-(3-methylpyrazol-1-yl)propyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[3-(3-methylpyrazol-1-yl)propyl]-1-benzothiophene-2-carboxamide has a molecular weight of 333.84 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(3-methylpyrazol-1-yl)propyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19323905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).