dimethyl 5-amino-3-[(4-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate

C16H21N5O5S2 — CID 46435930

About dimethyl 5-amino-3-[(4-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate

dimethyl 5-amino-3-[(4-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate (PubChem CID 46435930) has the molecular formula C16H21N5O5S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is dimethyl 5-amino-3-[(4-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-amino-3-[(4-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate
• PubChem CID: 46435930
• Molecular Formula: C16H21N5O5S2
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.10
• IUPAC Name: dimethyl 5-amino-3-[(4-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate
• SMILES: COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnc(N2CCOCC2)n1C
• InChI: InChI=1S/C16H21N5O5S2/c1-20-15(21-4-6-26-7-5-21)18-19-16(20)27-8-9-10(13(22)24-2)12(17)28-11(9)14(23)25-3/h4-8,17H2,1-3H3
• InChIKey: PEYVCTOBMCYLBF-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-[(4-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate?

The IUPAC name of dimethyl 5-amino-3-[(4-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate (CID 46435930) is dimethyl 5-amino-3-[(4-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate.

What is the SMILES notation for dimethyl 5-amino-3-[(4-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate?

The canonical SMILES for dimethyl 5-amino-3-[(4-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnc(N2CCOCC2)n1C.

What is the InChIKey of dimethyl 5-amino-3-[(4-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate?

The InChIKey is PEYVCTOBMCYLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O5S2/c1-20-15(21-4-6-26-7-5-21)18-19-16(20)27-8-9-10(13(22)24-2)12(17)28-11(9)14(23)25-3/h4-8,17H2,1-3H3.

What are the key properties of dimethyl 5-amino-3-[(4-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate?

dimethyl 5-amino-3-[(4-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate has a molecular weight of 427.51 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-amino-3-[(4-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 46435930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).