3-amino-5-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide

C16H18N2OS — CID 107932072

IUPAC3-amino-5-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
SMILESC=CCN(CC=C)C(=O)c1sc2ccc(C)cc2c1N
InChIInChI=1S/C16H18N2OS/c1-4-8-18(9-5-2)16(19)15-14(17)12-10-11(3)6-7-13(12)20-15/h4-7,10H,1-2,8-9,17H2,3H3
InChIKeyILRJHEOINGROGJ-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.61
Rot. Bonds5

About 3-amino-5-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide

3-amino-5-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide (PubChem CID 107932072) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-amino-5-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
PubChem CID107932072
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name3-amino-5-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
SMILESC=CCN(CC=C)C(=O)c1sc2ccc(C)cc2c1N
InChIInChI=1S/C16H18N2OS/c1-4-8-18(9-5-2)16(19)15-14(17)12-10-11(3)6-7-13(12)20-15/h4-7,10H,1-2,8-9,17H2,3H3
InChIKeyILRJHEOINGROGJ-UHFFFAOYSA-N
XLogP3.61
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2-methoxyethyl)-5-methyl-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 107932610
3-amino-N,5-dimethyl-N-(2-methylprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 107932556
3-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932442
3-amino-5-bromo-N-(2-hydroxyethyl)-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 114896797
3-amino-N-butyl-N-(2-hydroxyethyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932257
3-amino-7-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
CID 107112735
3-amino-N,5-dimethyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 107932169
3-amino-5-methyl-N-(2-methylsulfonylethyl)-1-benzothiophene-2-carboxamide
CID 107932222
3-[(4-methylphenyl)methyl]-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
CID 110498452
3-amino-N-(2-ethylbutyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932572
3-amino-N-[2-(ethylamino)-2-oxoethyl]-5-methyl-1-benzothiophene-2-carboxamide
CID 107932202
3-amino-5-methyl-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
CID 107932105

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-5-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide (CID 107932072) is 3-amino-5-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide is C=CCN(CC=C)C(=O)c1sc2ccc(C)cc2c1N.
What is the InChIKey of 3-amino-5-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide?
The InChIKey is ILRJHEOINGROGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-4-8-18(9-5-2)16(19)15-14(17)12-10-11(3)6-7-13(12)20-15/h4-7,10H,1-2,8-9,17H2,3H3.
What are the key properties of 3-amino-5-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide?
3-amino-5-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide has a molecular weight of 286.40 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107932072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).