3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-1-benzothiophene-2-carboxamide

C16H23N3OS — CID 106050602

IUPAC3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-1-benzothiophene-2-carboxamide
SMILESCC(C)N(C)CCCNC(=O)c1sc2ccccc2c1N
InChIInChI=1S/C16H23N3OS/c1-11(2)19(3)10-6-9-18-16(20)15-14(17)12-7-4-5-8-13(12)21-15/h4-5,7-8,11H,6,9-10,17H2,1-3H3,(H,18,20)
InChIKeyVGMKNXFFTBQICW-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.94
Rot. Bonds6

About 3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-1-benzothiophene-2-carboxamide

3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-1-benzothiophene-2-carboxamide (PubChem CID 106050602) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-1-benzothiophene-2-carboxamide
PubChem CID106050602
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-1-benzothiophene-2-carboxamide
SMILESCC(C)N(C)CCCNC(=O)c1sc2ccccc2c1N
InChIInChI=1S/C16H23N3OS/c1-11(2)19(3)10-6-9-18-16(20)15-14(17)12-7-4-5-8-13(12)21-15/h4-5,7-8,11H,6,9-10,17H2,1-3H3,(H,18,20)
InChIKeyVGMKNXFFTBQICW-UHFFFAOYSA-N
XLogP2.94
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
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-[2-(2-methylprop-2-enoxy)ethyl]-1-benzothiophene-2-carboxamide
CID 114469852
5-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]thieno[2,3-c]pyridazine-6-carboxamide
CID 80519173
2-amino-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide
CID 106033190
N-[2-[di(propan-2-yl)amino]ethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 18160860
2-(2-aminophenyl)-N-[3-[methyl(propan-2-yl)amino]propyl]acetamide
CID 106033035
3-amino-N-(3-methylbut-2-enyl)-1-benzothiophene-2-carboxamide
CID 114157051
3-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-benzothiophene-2-carboxamide
CID 79267136
1-(3-amino-1-benzothiophen-2-yl)ethanone
CID 3434239
3-amino-N-[2-(tert-butylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 115357356
3-amino-N-[2-(1-methylpyrazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 106106547
(2S)-2-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-3-phenylpropanamide
CID 106047732
6-amino-N-[3-[methyl(propan-2-yl)amino]propyl]pyridazine-3-carboxamide
CID 106050158

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-1-benzothiophene-2-carboxamide (CID 106050602) is 3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-1-benzothiophene-2-carboxamide is CC(C)N(C)CCCNC(=O)c1sc2ccccc2c1N.
What is the InChIKey of 3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-1-benzothiophene-2-carboxamide?
The InChIKey is VGMKNXFFTBQICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-11(2)19(3)10-6-9-18-16(20)15-14(17)12-7-4-5-8-13(12)21-15/h4-5,7-8,11H,6,9-10,17H2,1-3H3,(H,18,20).
What are the key properties of 3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-1-benzothiophene-2-carboxamide?
3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-1-benzothiophene-2-carboxamide has a molecular weight of 305.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 106050602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).