3-amino-N-methyl-N-[3-(methylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide

C14H17N3O2S — CID 106918338

IUPAC3-amino-N-methyl-N-[3-(methylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide
SMILESCNC(=O)CCN(C)C(=O)c1sc2ccccc2c1N
InChIInChI=1S/C14H17N3O2S/c1-16-11(18)7-8-17(2)14(19)13-12(15)9-5-3-4-6-10(9)20-13/h3-6H,7-8,15H2,1-2H3,(H,16,18)
InChIKeyXCKBVRBAQSJDKH-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.69
Rot. Bonds4

About 3-amino-N-methyl-N-[3-(methylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide

3-amino-N-methyl-N-[3-(methylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide (PubChem CID 106918338) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-amino-N-methyl-N-[3-(methylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-methyl-N-[3-(methylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide
PubChem CID106918338
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name3-amino-N-methyl-N-[3-(methylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide
SMILESCNC(=O)CCN(C)C(=O)c1sc2ccccc2c1N
InChIInChI=1S/C14H17N3O2S/c1-16-11(18)7-8-17(2)14(19)13-12(15)9-5-3-4-6-10(9)20-13/h3-6H,7-8,15H2,1-2H3,(H,16,18)
InChIKeyXCKBVRBAQSJDKH-UHFFFAOYSA-N
XLogP1.69
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-N-[3-(methylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N-methyl-N-[3-(methylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide (CID 106918338) is 3-amino-N-methyl-N-[3-(methylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-methyl-N-[3-(methylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-methyl-N-[3-(methylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide is CNC(=O)CCN(C)C(=O)c1sc2ccccc2c1N.
What is the InChIKey of 3-amino-N-methyl-N-[3-(methylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide?
The InChIKey is XCKBVRBAQSJDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-16-11(18)7-8-17(2)14(19)13-12(15)9-5-3-4-6-10(9)20-13/h3-6H,7-8,15H2,1-2H3,(H,16,18).
What are the key properties of 3-amino-N-methyl-N-[3-(methylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide?
3-amino-N-methyl-N-[3-(methylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide has a molecular weight of 291.38 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-N-[3-(methylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 106918338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).