3-amino-5-methyl-N-pent-3-ynyl-1-benzothiophene-2-carboxamide

C15H16N2OS — CID 107932588

IUPAC3-amino-5-methyl-N-pent-3-ynyl-1-benzothiophene-2-carboxamide
SMILESCC#CCCNC(=O)c1sc2ccc(C)cc2c1N
InChIInChI=1S/C15H16N2OS/c1-3-4-5-8-17-15(18)14-13(16)11-9-10(2)6-7-12(11)19-14/h6-7,9H,5,8,16H2,1-2H3,(H,17,18)
InChIKeyWYFWWFWURCRMHZ-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.94
Rot. Bonds3

About 3-amino-5-methyl-N-pent-3-ynyl-1-benzothiophene-2-carboxamide

3-amino-5-methyl-N-pent-3-ynyl-1-benzothiophene-2-carboxamide (PubChem CID 107932588) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-amino-5-methyl-N-pent-3-ynyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-methyl-N-pent-3-ynyl-1-benzothiophene-2-carboxamide
PubChem CID107932588
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name3-amino-5-methyl-N-pent-3-ynyl-1-benzothiophene-2-carboxamide
SMILESCC#CCCNC(=O)c1sc2ccc(C)cc2c1N
InChIInChI=1S/C15H16N2OS/c1-3-4-5-8-17-15(18)14-13(16)11-9-10(2)6-7-12(11)19-14/h6-7,9H,5,8,16H2,1-2H3,(H,17,18)
InChIKeyWYFWWFWURCRMHZ-UHFFFAOYSA-N
XLogP2.94
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-chloro-N-pent-3-ynyl-1-benzothiophene-2-carboxamide
CID 116645668
3-amino-5-methyl-N-(2-methylsulfonylethyl)-1-benzothiophene-2-carboxamide
CID 107932222
3-amino-N-(4-amino-4-oxobutyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932219
3-amino-5-methyl-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
CID 107932105
3-amino-N-(5-amino-5-oxopentyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 106241429
3-amino-5-methyl-N-(2-thiophen-3-ylethyl)-1-benzothiophene-2-carboxamide
CID 107932272
3-amino-N-[2-(ethylamino)-2-oxoethyl]-5-methyl-1-benzothiophene-2-carboxamide
CID 107932202
3-amino-N-(2-ethylbutyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932572
3-amino-5-methyl-N-(2-pyrazol-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 107932262
3-amino-N-(2-methoxypropyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932602
3-amino-N-(2,2-difluoro-3-hydroxypropyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 106174309
3-amino-5-methyl-N-[2-(oxolan-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 107932303

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methyl-N-pent-3-ynyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-5-methyl-N-pent-3-ynyl-1-benzothiophene-2-carboxamide (CID 107932588) is 3-amino-5-methyl-N-pent-3-ynyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-methyl-N-pent-3-ynyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-methyl-N-pent-3-ynyl-1-benzothiophene-2-carboxamide is CC#CCCNC(=O)c1sc2ccc(C)cc2c1N.
What is the InChIKey of 3-amino-5-methyl-N-pent-3-ynyl-1-benzothiophene-2-carboxamide?
The InChIKey is WYFWWFWURCRMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-3-4-5-8-17-15(18)14-13(16)11-9-10(2)6-7-12(11)19-14/h6-7,9H,5,8,16H2,1-2H3,(H,17,18).
What are the key properties of 3-amino-5-methyl-N-pent-3-ynyl-1-benzothiophene-2-carboxamide?
3-amino-5-methyl-N-pent-3-ynyl-1-benzothiophene-2-carboxamide has a molecular weight of 272.37 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methyl-N-pent-3-ynyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107932588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).