2-amino-N-[2-(dimethylamino)ethyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide

C23H23N3O3S — CID 127027947

IUPAC2-amino-N-[2-(dimethylamino)ethyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1N
InChIInChI=1S/C23H23N3O3S/c1-26(2)10-9-25-22(27)18-6-4-15(12-19(18)24)21-8-7-20(30-21)14-3-5-17-16(11-14)13-29-23(17)28/h3-8,11-12H,9-10,13,24H2,1-2H3,(H,25,27)
InChIKeyBRKHVDUFOBHDAS-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.63
Rot. Bonds6

About 2-amino-N-[2-(dimethylamino)ethyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide

2-amino-N-[2-(dimethylamino)ethyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide (PubChem CID 127027947) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-amino-N-[2-(dimethylamino)ethyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide.

Molecular Properties

Compound Name2-amino-N-[2-(dimethylamino)ethyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
PubChem CID127027947
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name2-amino-N-[2-(dimethylamino)ethyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1N
InChIInChI=1S/C23H23N3O3S/c1-26(2)10-9-25-22(27)18-6-4-15(12-19(18)24)21-8-7-20(30-21)14-3-5-17-16(11-14)13-29-23(17)28/h3-8,11-12H,9-10,13,24H2,1-2H3,(H,25,27)
InChIKeyBRKHVDUFOBHDAS-UHFFFAOYSA-N
XLogP3.63
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(dimethylamino)ethyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide?
The IUPAC name of 2-amino-N-[2-(dimethylamino)ethyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide (CID 127027947) is 2-amino-N-[2-(dimethylamino)ethyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide.
What is the SMILES notation for 2-amino-N-[2-(dimethylamino)ethyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide?
The canonical SMILES for 2-amino-N-[2-(dimethylamino)ethyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide is CN(C)CCNC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1N.
What is the InChIKey of 2-amino-N-[2-(dimethylamino)ethyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide?
The InChIKey is BRKHVDUFOBHDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-26(2)10-9-25-22(27)18-6-4-15(12-19(18)24)21-8-7-20(30-21)14-3-5-17-16(11-14)13-29-23(17)28/h3-8,11-12H,9-10,13,24H2,1-2H3,(H,25,27).
What are the key properties of 2-amino-N-[2-(dimethylamino)ethyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide?
2-amino-N-[2-(dimethylamino)ethyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide has a molecular weight of 421.52 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(dimethylamino)ethyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide is sourced from PubChem (CID 127027947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).