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

C19H20N4O4S2 — CID 4781325

IUPACdimethyl 5-amino-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnc(Cc2ccccc2)n1C
InChIInChI=1S/C19H20N4O4S2/c1-23-13(9-11-7-5-4-6-8-11)21-22-19(23)28-10-12-14(17(24)26-2)16(20)29-15(12)18(25)27-3/h4-8H,9-10,20H2,1-3H3
InChIKeyXBYWNCVAOLSSSQ-UHFFFAOYSA-N
MW432.53 g/mol
LogP2.92
Rot. Bonds7

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

dimethyl 5-amino-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate (PubChem CID 4781325) has the molecular formula C19H20N4O4S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is dimethyl 5-amino-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate
PubChem CID4781325
Molecular FormulaC19H20N4O4S2
Molecular Weight432.53 g/mol
Exact Mass432.09
IUPAC Namedimethyl 5-amino-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnc(Cc2ccccc2)n1C
InChIInChI=1S/C19H20N4O4S2/c1-23-13(9-11-7-5-4-6-8-11)21-22-19(23)28-10-12-14(17(24)26-2)16(20)29-15(12)18(25)27-3/h4-8H,9-10,20H2,1-3H3
InChIKeyXBYWNCVAOLSSSQ-UHFFFAOYSA-N
XLogP2.92
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate (CID 4781325) is dimethyl 5-amino-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnc(Cc2ccccc2)n1C.
What is the InChIKey of dimethyl 5-amino-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate?
The InChIKey is XBYWNCVAOLSSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S2/c1-23-13(9-11-7-5-4-6-8-11)21-22-19(23)28-10-12-14(17(24)26-2)16(20)29-15(12)18(25)27-3/h4-8H,9-10,20H2,1-3H3.
What are the key properties of dimethyl 5-amino-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate has a molecular weight of 432.53 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 4781325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).