4-[2-(dimethylamino)ethylamino]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide

C13H21N3OS — CID 62841109

IUPAC4-[2-(dimethylamino)ethylamino]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
SMILESCN(C)CCNC1(C(N)=O)CCCc2sccc21
InChIInChI=1S/C13H21N3OS/c1-16(2)8-7-15-13(12(14)17)6-3-4-11-10(13)5-9-18-11/h5,9,15H,3-4,6-8H2,1-2H3,(H2,14,17)
InChIKeyVWTRFFAQGZKWLY-UHFFFAOYSA-N
MW267.40 g/mol
LogP0.92
Rot. Bonds5

About 4-[2-(dimethylamino)ethylamino]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide

4-[2-(dimethylamino)ethylamino]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide (PubChem CID 62841109) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethylamino]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethylamino]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
PubChem CID62841109
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name4-[2-(dimethylamino)ethylamino]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
SMILESCN(C)CCNC1(C(N)=O)CCCc2sccc21
InChIInChI=1S/C13H21N3OS/c1-16(2)8-7-15-13(12(14)17)6-3-4-11-10(13)5-9-18-11/h5,9,15H,3-4,6-8H2,1-2H3,(H2,14,17)
InChIKeyVWTRFFAQGZKWLY-UHFFFAOYSA-N
XLogP0.92
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethylamino]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?
The IUPAC name of 4-[2-(dimethylamino)ethylamino]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide (CID 62841109) is 4-[2-(dimethylamino)ethylamino]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide.
What is the SMILES notation for 4-[2-(dimethylamino)ethylamino]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?
The canonical SMILES for 4-[2-(dimethylamino)ethylamino]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide is CN(C)CCNC1(C(N)=O)CCCc2sccc21.
What is the InChIKey of 4-[2-(dimethylamino)ethylamino]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?
The InChIKey is VWTRFFAQGZKWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-16(2)8-7-15-13(12(14)17)6-3-4-11-10(13)5-9-18-11/h5,9,15H,3-4,6-8H2,1-2H3,(H2,14,17).
What are the key properties of 4-[2-(dimethylamino)ethylamino]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?
4-[2-(dimethylamino)ethylamino]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide has a molecular weight of 267.40 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethylamino]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 62841109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).