3-amino-N-ethyl-7-methyl-N-prop-2-ynyl-1-benzothiophene-2-carboxamide

C15H16N2OS — CID 107113411

IUPAC3-amino-N-ethyl-7-methyl-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
SMILESC#CCN(CC)C(=O)c1sc2c(C)cccc2c1N
InChIInChI=1S/C15H16N2OS/c1-4-9-17(5-2)15(18)14-12(16)11-8-6-7-10(3)13(11)19-14/h1,6-8H,5,9,16H2,2-3H3
InChIKeyMESLZLGQUAROCO-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.89
Rot. Bonds3

About 3-amino-N-ethyl-7-methyl-N-prop-2-ynyl-1-benzothiophene-2-carboxamide

3-amino-N-ethyl-7-methyl-N-prop-2-ynyl-1-benzothiophene-2-carboxamide (PubChem CID 107113411) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-amino-N-ethyl-7-methyl-N-prop-2-ynyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-ethyl-7-methyl-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
PubChem CID107113411
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name3-amino-N-ethyl-7-methyl-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
SMILESC#CCN(CC)C(=O)c1sc2c(C)cccc2c1N
InChIInChI=1S/C15H16N2OS/c1-4-9-17(5-2)15(18)14-12(16)11-8-6-7-10(3)13(11)19-14/h1,6-8H,5,9,16H2,2-3H3
InChIKeyMESLZLGQUAROCO-UHFFFAOYSA-N
XLogP2.89
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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-7-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
CID 107112735
3-amino-N,N,7-trimethyl-1-benzothiophene-2-carboxamide
CID 107112801
3-amino-N,7-dimethyl-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide
CID 107112883
N-ethyl-2-hydroxy-3-methyl-N-prop-2-ynylbenzamide
CID 78971076
3-amino-N-(3-hydroxypropyl)-7-methyl-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 107112953
(3-amino-7-methyl-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
CID 107112793
3-amino-7-methyl-N-pentan-2-yl-1-benzothiophene-2-carboxamide
CID 107112763
3-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-7-methyl-1-benzothiophene-2-carboxamide
CID 107112937
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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-ethyl-7-methyl-N-prop-2-ynyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N-ethyl-7-methyl-N-prop-2-ynyl-1-benzothiophene-2-carboxamide (CID 107113411) is 3-amino-N-ethyl-7-methyl-N-prop-2-ynyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-ethyl-7-methyl-N-prop-2-ynyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-ethyl-7-methyl-N-prop-2-ynyl-1-benzothiophene-2-carboxamide is C#CCN(CC)C(=O)c1sc2c(C)cccc2c1N.
What is the InChIKey of 3-amino-N-ethyl-7-methyl-N-prop-2-ynyl-1-benzothiophene-2-carboxamide?
The InChIKey is MESLZLGQUAROCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-4-9-17(5-2)15(18)14-12(16)11-8-6-7-10(3)13(11)19-14/h1,6-8H,5,9,16H2,2-3H3.
What are the key properties of 3-amino-N-ethyl-7-methyl-N-prop-2-ynyl-1-benzothiophene-2-carboxamide?
3-amino-N-ethyl-7-methyl-N-prop-2-ynyl-1-benzothiophene-2-carboxamide has a molecular weight of 272.37 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-ethyl-7-methyl-N-prop-2-ynyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107113411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).