3-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C20H20N2O3S2 — CID 55665909

About 3-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide

3-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 55665909) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 3-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 55665909
• Molecular Formula: C20H20N2O3S2
• Molecular Weight: 400.53 g/mol
• Exact Mass: 400.09
• IUPAC Name: 3-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: Cc1nc(-c2ccc(CCNC(=O)c3oc4c(c3C)C(=O)CCC4)s2)cs1
• InChI: InChI=1S/C20H20N2O3S2/c1-11-18-15(23)4-3-5-16(18)25-19(11)20(24)21-9-8-13-6-7-17(27-13)14-10-26-12(2)22-14/h6-7,10H,3-5,8-9H2,1-2H3,(H,21,24)
• InChIKey: WMRUBADQUSFRKF-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 72.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.53
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of 3-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 55665909) is 3-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

What is the SMILES notation for 3-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The canonical SMILES for 3-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1nc(-c2ccc(CCNC(=O)c3oc4c(c3C)C(=O)CCC4)s2)cs1.

What is the InChIKey of 3-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The InChIKey is WMRUBADQUSFRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-11-18-15(23)4-3-5-16(18)25-19(11)20(24)21-9-8-13-6-7-17(27-13)14-10-26-12(2)22-14/h6-7,10H,3-5,8-9H2,1-2H3,(H,21,24).

What are the key properties of 3-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

3-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 400.53 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55665909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).