N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetamide

C15H18N4O2S2 — CID 95174145

About N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetamide

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetamide (PubChem CID 95174145) has the molecular formula C15H18N4O2S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetamide
• PubChem CID: 95174145
• Molecular Formula: C15H18N4O2S2
• Molecular Weight: 350.47 g/mol
• Exact Mass: 350.09
• IUPAC Name: N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetamide
• SMILES: O=C(C[C@H]1OCCc2ccsc21)NCc1n[nH]c(=S)n1C1CC1
• InChI: InChI=1S/C15H18N4O2S2/c20-13(7-11-14-9(3-5-21-11)4-6-23-14)16-8-12-17-18-15(22)19(12)10-1-2-10/h4,6,10-11H,1-3,5,7-8H2,(H,16,20)(H,18,22)/t11-/m1/s1
• InChIKey: GKWQOMWUGCIHEL-LLVKDONJSA-N
• XLogP: 2.66
• TPSA: 71.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.47
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetamide?

The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetamide (CID 95174145) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetamide.

What is the SMILES notation for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetamide?

The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetamide is O=C(C[C@H]1OCCc2ccsc21)NCc1n[nH]c(=S)n1C1CC1.

What is the InChIKey of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetamide?

The InChIKey is GKWQOMWUGCIHEL-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18N4O2S2/c20-13(7-11-14-9(3-5-21-11)4-6-23-14)16-8-12-17-18-15(22)19(12)10-1-2-10/h4,6,10-11H,1-3,5,7-8H2,(H,16,20)(H,18,22)/t11-/m1/s1.

What are the key properties of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetamide?

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetamide has a molecular weight of 350.47 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetamide is sourced from PubChem (CID 95174145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).