3-amino-7-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-1-benzothiophene-2-carboxamide

C16H20N2O2S — CID 107113709

IUPAC3-amino-7-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-1-benzothiophene-2-carboxamide
SMILESC=C(C)COCCNC(=O)c1sc2c(C)cccc2c1N
InChIInChI=1S/C16H20N2O2S/c1-10(2)9-20-8-7-18-16(19)15-13(17)12-6-4-5-11(3)14(12)21-15/h4-6H,1,7-9,17H2,2-3H3,(H,18,19)
InChIKeyMKFILECKMVYOIO-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.11
Rot. Bonds6

About 3-amino-7-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-1-benzothiophene-2-carboxamide

3-amino-7-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 107113709) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-amino-7-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-7-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID107113709
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name3-amino-7-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-1-benzothiophene-2-carboxamide
SMILESC=C(C)COCCNC(=O)c1sc2c(C)cccc2c1N
InChIInChI=1S/C16H20N2O2S/c1-10(2)9-20-8-7-18-16(19)15-13(17)12-6-4-5-11(3)14(12)21-15/h4-6H,1,7-9,17H2,2-3H3,(H,18,19)
InChIKeyMKFILECKMVYOIO-UHFFFAOYSA-N
XLogP3.11
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-1-benzothiophene-2-carboxamide
CID 114469852
3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 114469848
3-amino-7-methyl-N-[2-(methylsulfamoyl)ethyl]-1-benzothiophene-2-carboxamide
CID 106342964
3-amino-N-(5-hydroxypentyl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107323888
3-amino-7-methyl-N-(3-methylsulfonylpropyl)-1-benzothiophene-2-carboxamide
CID 107112968
3-amino-N,7-dimethyl-1-benzothiophene-2-carboxamide
CID 107112750
3-amino-N-(cyclohexylmethyl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107112840
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
3-amino-7-methyl-N-(2-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide
CID 107113570
3-amino-7-methyl-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 107112787
3-amino-7-methyl-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 107113004

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-7-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-1-benzothiophene-2-carboxamide (CID 107113709) is 3-amino-7-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-7-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-7-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-1-benzothiophene-2-carboxamide is C=C(C)COCCNC(=O)c1sc2c(C)cccc2c1N.
What is the InChIKey of 3-amino-7-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is MKFILECKMVYOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-10(2)9-20-8-7-18-16(19)15-13(17)12-6-4-5-11(3)14(12)21-15/h4-6H,1,7-9,17H2,2-3H3,(H,18,19).
What are the key properties of 3-amino-7-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-1-benzothiophene-2-carboxamide?
3-amino-7-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 304.42 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107113709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).