3-amino-N-(4-amino-4-oxobutyl)-5-methyl-1-benzothiophene-2-carboxamide

C14H17N3O2S — CID 107932219

IUPAC3-amino-N-(4-amino-4-oxobutyl)-5-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2sc(C(=O)NCCCC(N)=O)c(N)c2c1
InChIInChI=1S/C14H17N3O2S/c1-8-4-5-10-9(7-8)12(16)13(20-10)14(19)17-6-2-3-11(15)18/h4-5,7H,2-3,6,16H2,1H3,(H2,15,18)(H,17,19)
InChIKeyVIFFNORWSGSHEY-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.79
Rot. Bonds5

About 3-amino-N-(4-amino-4-oxobutyl)-5-methyl-1-benzothiophene-2-carboxamide

3-amino-N-(4-amino-4-oxobutyl)-5-methyl-1-benzothiophene-2-carboxamide (PubChem CID 107932219) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-amino-N-(4-amino-4-oxobutyl)-5-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(4-amino-4-oxobutyl)-5-methyl-1-benzothiophene-2-carboxamide
PubChem CID107932219
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name3-amino-N-(4-amino-4-oxobutyl)-5-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2sc(C(=O)NCCCC(N)=O)c(N)c2c1
InChIInChI=1S/C14H17N3O2S/c1-8-4-5-10-9(7-8)12(16)13(20-10)14(19)17-6-2-3-11(15)18/h4-5,7H,2-3,6,16H2,1H3,(H2,15,18)(H,17,19)
InChIKeyVIFFNORWSGSHEY-UHFFFAOYSA-N
XLogP1.79
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(5-amino-5-oxopentyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 106241429
3-amino-5-methyl-N-(2-methylsulfonylethyl)-1-benzothiophene-2-carboxamide
CID 107932222
3-amino-5-methyl-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
CID 107932105
3-amino-5-methyl-N-pent-3-ynyl-1-benzothiophene-2-carboxamide
CID 107932588
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-N-(5-hydroxypentyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 107323866
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-N-(4-amino-4-oxobutyl)-5-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N-(4-amino-4-oxobutyl)-5-methyl-1-benzothiophene-2-carboxamide (CID 107932219) is 3-amino-N-(4-amino-4-oxobutyl)-5-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-(4-amino-4-oxobutyl)-5-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-(4-amino-4-oxobutyl)-5-methyl-1-benzothiophene-2-carboxamide is Cc1ccc2sc(C(=O)NCCCC(N)=O)c(N)c2c1.
What is the InChIKey of 3-amino-N-(4-amino-4-oxobutyl)-5-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is VIFFNORWSGSHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-8-4-5-10-9(7-8)12(16)13(20-10)14(19)17-6-2-3-11(15)18/h4-5,7H,2-3,6,16H2,1H3,(H2,15,18)(H,17,19).
What are the key properties of 3-amino-N-(4-amino-4-oxobutyl)-5-methyl-1-benzothiophene-2-carboxamide?
3-amino-N-(4-amino-4-oxobutyl)-5-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 291.38 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-amino-4-oxobutyl)-5-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107932219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).