3-amino-7-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide

C16H18N2OS — CID 107112735

IUPAC3-amino-7-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
SMILESC=CCN(CC=C)C(=O)c1sc2c(C)cccc2c1N
InChIInChI=1S/C16H18N2OS/c1-4-9-18(10-5-2)16(19)15-13(17)12-8-6-7-11(3)14(12)20-15/h4-8H,1-2,9-10,17H2,3H3
InChIKeyIFRYVECPZOVPMT-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.61
Rot. Bonds5

About 3-amino-7-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide

3-amino-7-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide (PubChem CID 107112735) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-amino-7-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-7-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
PubChem CID107112735
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name3-amino-7-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
SMILESC=CCN(CC=C)C(=O)c1sc2c(C)cccc2c1N
InChIInChI=1S/C16H18N2OS/c1-4-9-18(10-5-2)16(19)15-13(17)12-8-6-7-11(3)14(12)20-15/h4-8H,1-2,9-10,17H2,3H3
InChIKeyIFRYVECPZOVPMT-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,N-bis(cyanomethyl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107112769
3-amino-N,N,7-trimethyl-1-benzothiophene-2-carboxamide
CID 107112801
3-amino-N-ethyl-7-methyl-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 107113411
3-amino-5-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
CID 107932072
3-amino-N-(3-hydroxypropyl)-7-methyl-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 107112953
3-amino-7-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-1-benzothiophene-2-carboxamide
CID 107113709
3-amino-N,7-dimethyl-N-(oxan-4-yl)-1-benzothiophene-2-carboxamide
CID 107112879
3-amino-N-(1,3-dihydroxypropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107113207
3-amino-N,7-dimethyl-N-(thiolan-3-yl)-1-benzothiophene-2-carboxamide
CID 107112834
3-amino-7-methyl-N-[2-(methylsulfamoyl)ethyl]-1-benzothiophene-2-carboxamide
CID 106342964
3-amino-7-methyl-N-[(5-methylthiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 107112989
3-amino-7-methyl-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 107112811

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-7-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide (CID 107112735) is 3-amino-7-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-7-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-7-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide is C=CCN(CC=C)C(=O)c1sc2c(C)cccc2c1N.
What is the InChIKey of 3-amino-7-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide?
The InChIKey is IFRYVECPZOVPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-4-9-18(10-5-2)16(19)15-13(17)12-8-6-7-11(3)14(12)20-15/h4-8H,1-2,9-10,17H2,3H3.
What are the key properties of 3-amino-7-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide?
3-amino-7-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-7-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107112735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).