N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide

C21H23N5O2S2 — CID 56576443

About N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide (PubChem CID 56576443) has the molecular formula C21H23N5O2S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide
• PubChem CID: 56576443
• Molecular Formula: C21H23N5O2S2
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.13
• IUPAC Name: N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide
• SMILES: O=C(NCc1n[nH]c(=S)n1C1CC1)c1cc(-c2ccccc2)c(N2CCOCC2)s1
• InChI: InChI=1S/C21H23N5O2S2/c27-19(22-13-18-23-24-21(29)26(18)15-6-7-15)17-12-16(14-4-2-1-3-5-14)20(30-17)25-8-10-28-11-9-25/h1-5,12,15H,6-11,13H2,(H,22,27)(H,24,29)
• InChIKey: JBBNBHPRKGWDNJ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 75.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide?

The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide (CID 56576443) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide.

What is the SMILES notation for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide?

The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide is O=C(NCc1n[nH]c(=S)n1C1CC1)c1cc(-c2ccccc2)c(N2CCOCC2)s1.

What is the InChIKey of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide?

The InChIKey is JBBNBHPRKGWDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S2/c27-19(22-13-18-23-24-21(29)26(18)15-6-7-15)17-12-16(14-4-2-1-3-5-14)20(30-17)25-8-10-28-11-9-25/h1-5,12,15H,6-11,13H2,(H,22,27)(H,24,29).

What are the key properties of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide?

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide is sourced from PubChem (CID 56576443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).