5-amino-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide

C15H16N4OS — CID 61113003

IUPAC5-amino-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide
SMILESCc1nn(C)c(C)c1NC(=O)c1cc2cc(N)ccc2s1
InChIInChI=1S/C15H16N4OS/c1-8-14(9(2)19(3)18-8)17-15(20)13-7-10-6-11(16)4-5-12(10)21-13/h4-7H,16H2,1-3H3,(H,17,20)
InChIKeyOHQDSEVBGCURCG-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.09
Rot. Bonds2

About 5-amino-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide

5-amino-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide (PubChem CID 61113003) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 5-amino-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide
PubChem CID61113003
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name5-amino-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide
SMILESCc1nn(C)c(C)c1NC(=O)c1cc2cc(N)ccc2s1
InChIInChI=1S/C15H16N4OS/c1-8-14(9(2)19(3)18-8)17-15(20)13-7-10-6-11(16)4-5-12(10)21-13/h4-7H,16H2,1-3H3,(H,17,20)
InChIKeyOHQDSEVBGCURCG-UHFFFAOYSA-N
XLogP3.09
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide
CID 61113384
5-amino-2-chloro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 61110943
5-amino-N-hydroxy-1-benzothiophene-2-carboxamide;ethane
CID 143296605
5-methyl-N-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide
CID 30698931
5-amino-N-(3-methyl-2-pyridinyl)-1-benzothiophene-2-carboxamide
CID 61094116
5-amino-N-(5-bromo-3-methyl-2-pyridinyl)-1-benzothiophene-2-carboxamide
CID 83165753
methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 155017798
5-amino-N-(1H-pyrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 61393369
5-amino-N-[1-(5-methylfuran-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 61138958
ethyl 2-[(5-amino-1-benzothiophene-2-carbonyl)amino]acetate
CID 61102517
5-amino-N-(2-carbamoylphenyl)-1-benzothiophene-2-carboxamide
CID 139568442
5-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
CID 79223728

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-amino-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide (CID 61113003) is 5-amino-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-amino-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-amino-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide is Cc1nn(C)c(C)c1NC(=O)c1cc2cc(N)ccc2s1.
What is the InChIKey of 5-amino-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is OHQDSEVBGCURCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-8-14(9(2)19(3)18-8)17-15(20)13-7-10-6-11(16)4-5-12(10)21-13/h4-7H,16H2,1-3H3,(H,17,20).
What are the key properties of 5-amino-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide?
5-amino-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 300.39 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 61113003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).