N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H24N4O4S — CID 46606963

About N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 46606963) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 46606963
• Molecular Formula: C25H24N4O4S
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.15
• IUPAC Name: N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1cccc(-c2nnc(SCC(=O)NC3CCOc4ccccc43)n2Cc2ccco2)c1
• InChI: InChI=1S/C25H24N4O4S/c1-31-18-7-4-6-17(14-18)24-27-28-25(29(24)15-19-8-5-12-32-19)34-16-23(30)26-21-11-13-33-22-10-3-2-9-20(21)22/h2-10,12,14,21H,11,13,15-16H2,1H3,(H,26,30)
• InChIKey: QBGAKEVYSUCJCV-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 91.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 46606963) is N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cccc(-c2nnc(SCC(=O)NC3CCOc4ccccc43)n2Cc2ccco2)c1.

What is the InChIKey of N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is QBGAKEVYSUCJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-31-18-7-4-6-17(14-18)24-27-28-25(29(24)15-19-8-5-12-32-19)34-16-23(30)26-21-11-13-33-22-10-3-2-9-20(21)22/h2-10,12,14,21H,11,13,15-16H2,1H3,(H,26,30).

What are the key properties of N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 476.56 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 46606963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).