N-[4-[2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

C21H21N3O4S2 — CID 42895651

About N-[4-[2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

N-[4-[2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 42895651) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[4-[2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 42895651
• Molecular Formula: C21H21N3O4S2
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.10
• IUPAC Name: N-[4-[2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
• SMILES: CCOc1cc2c(cc1NC(=O)Cc1csc(NC(=O)c3cccs3)n1)OC(C)C2
• InChI: InChI=1S/C21H21N3O4S2/c1-3-27-17-8-13-7-12(2)28-16(13)10-15(17)23-19(25)9-14-11-30-21(22-14)24-20(26)18-5-4-6-29-18/h4-6,8,10-12H,3,7,9H2,1-2H3,(H,23,25)(H,22,24,26)
• InChIKey: DVPHDWVMTVBQOF-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 42895651) is N-[4-[2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-[2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is CCOc1cc2c(cc1NC(=O)Cc1csc(NC(=O)c3cccs3)n1)OC(C)C2.

What is the InChIKey of N-[4-[2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The InChIKey is DVPHDWVMTVBQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c1-3-27-17-8-13-7-12(2)28-16(13)10-15(17)23-19(25)9-14-11-30-21(22-14)24-20(26)18-5-4-6-29-18/h4-6,8,10-12H,3,7,9H2,1-2H3,(H,23,25)(H,22,24,26).

What are the key properties of N-[4-[2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

N-[4-[2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 42895651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).