dimethyl 5-amino-3-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate

C19H20N4O6S3 — CID 4803476

IUPACdimethyl 5-amino-3-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate
SMILESCCn1c(SCC(=O)OCc2c(C(=O)OC)sc(N)c2C(=O)OC)nnc1-c1cccs1
InChIInChI=1S/C19H20N4O6S3/c1-4-23-16(11-6-5-7-30-11)21-22-19(23)31-9-12(24)29-8-10-13(17(25)27-2)15(20)32-14(10)18(26)28-3/h5-7H,4,8-9,20H2,1-3H3
InChIKeyRJUCCRNSKFQPNA-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.08
Rot. Bonds9

About dimethyl 5-amino-3-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate

dimethyl 5-amino-3-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate (PubChem CID 4803476) has the molecular formula C19H20N4O6S3 and a molecular weight of 496.59 g/mol. Its IUPAC name is dimethyl 5-amino-3-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate
PubChem CID4803476
Molecular FormulaC19H20N4O6S3
Molecular Weight496.59 g/mol
Exact Mass496.05
IUPAC Namedimethyl 5-amino-3-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate
SMILESCCn1c(SCC(=O)OCc2c(C(=O)OC)sc(N)c2C(=O)OC)nnc1-c1cccs1
InChIInChI=1S/C19H20N4O6S3/c1-4-23-16(11-6-5-7-30-11)21-22-19(23)31-9-12(24)29-8-10-13(17(25)27-2)15(20)32-14(10)18(26)28-3/h5-7H,4,8-9,20H2,1-3H3
InChIKeyRJUCCRNSKFQPNA-UHFFFAOYSA-N
XLogP3.08
TPSA135.63 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate (CID 4803476) is dimethyl 5-amino-3-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate is CCn1c(SCC(=O)OCc2c(C(=O)OC)sc(N)c2C(=O)OC)nnc1-c1cccs1.
What is the InChIKey of dimethyl 5-amino-3-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate?
The InChIKey is RJUCCRNSKFQPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6S3/c1-4-23-16(11-6-5-7-30-11)21-22-19(23)31-9-12(24)29-8-10-13(17(25)27-2)15(20)32-14(10)18(26)28-3/h5-7H,4,8-9,20H2,1-3H3.
What are the key properties of dimethyl 5-amino-3-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate has a molecular weight of 496.59 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 4803476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).