3-amino-7-methyl-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide

C16H16N2O2S — CID 107113004

IUPAC3-amino-7-methyl-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(CNC(=O)c2sc3c(C)cccc3c2N)o1
InChIInChI=1S/C16H16N2O2S/c1-9-4-3-5-12-13(17)15(21-14(9)12)16(19)18-8-11-7-6-10(2)20-11/h3-7H,8,17H2,1-2H3,(H,18,19)
InChIKeyQQIAHYKPWCQDFL-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.62
Rot. Bonds3

About 3-amino-7-methyl-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide

3-amino-7-methyl-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 107113004) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-amino-7-methyl-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-7-methyl-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID107113004
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name3-amino-7-methyl-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(CNC(=O)c2sc3c(C)cccc3c2N)o1
InChIInChI=1S/C16H16N2O2S/c1-9-4-3-5-12-13(17)15(21-14(9)12)16(19)18-8-11-7-6-10(2)20-11/h3-7H,8,17H2,1-2H3,(H,18,19)
InChIKeyQQIAHYKPWCQDFL-UHFFFAOYSA-N
XLogP3.62
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 107112787
3-amino-N,7-dimethyl-1-benzothiophene-2-carboxamide
CID 107112750
3-amino-7-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
CID 106383773
3-amino-7-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-benzothiophene-2-carboxamide
CID 107113057
3-amino-N-(cyclohexylmethyl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107112840
3-amino-7-methyl-N-(oxolan-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 107112796
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-7-methyl-N-(2-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide
CID 107113570

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-methyl-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-7-methyl-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide (CID 107113004) is 3-amino-7-methyl-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-7-methyl-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-7-methyl-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide is Cc1ccc(CNC(=O)c2sc3c(C)cccc3c2N)o1.
What is the InChIKey of 3-amino-7-methyl-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is QQIAHYKPWCQDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-9-4-3-5-12-13(17)15(21-14(9)12)16(19)18-8-11-7-6-10(2)20-11/h3-7H,8,17H2,1-2H3,(H,18,19).
What are the key properties of 3-amino-7-methyl-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide?
3-amino-7-methyl-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 300.38 g/mol, XLogP of 3.62, 3 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-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107113004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).