dimethyl 5-amino-3-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate

C16H22N4O5S3 — CID 16576018

IUPACdimethyl 5-amino-3-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate
SMILESCCOCCCNc1nnc(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)s1
InChIInChI=1S/C16H22N4O5S3/c1-4-25-7-5-6-18-15-19-20-16(28-15)26-8-9-10(13(21)23-2)12(17)27-11(9)14(22)24-3/h4-8,17H2,1-3H3,(H,18,19)
InChIKeyNXAZLURDGHSGKJ-UHFFFAOYSA-N
MW446.58 g/mol
LogP2.89
Rot. Bonds11

About dimethyl 5-amino-3-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate

dimethyl 5-amino-3-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate (PubChem CID 16576018) has the molecular formula C16H22N4O5S3 and a molecular weight of 446.58 g/mol. Its IUPAC name is dimethyl 5-amino-3-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate
PubChem CID16576018
Molecular FormulaC16H22N4O5S3
Molecular Weight446.58 g/mol
Exact Mass446.08
IUPAC Namedimethyl 5-amino-3-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate
SMILESCCOCCCNc1nnc(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)s1
InChIInChI=1S/C16H22N4O5S3/c1-4-25-7-5-6-18-15-19-20-16(28-15)26-8-9-10(13(21)23-2)12(17)27-11(9)14(22)24-3/h4-8,17H2,1-3H3,(H,18,19)
InChIKeyNXAZLURDGHSGKJ-UHFFFAOYSA-N
XLogP2.89
TPSA125.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dimethyl 5-amino-3-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-amino-4-cyano-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 8911065
dimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate
CID 7465237
ethyl 5-amino-4-cyano-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 16538815
dimethyl 5-amino-3-[(2-fluorophenyl)sulfanylmethyl]thiophene-2,4-dicarboxylate
CID 7964665
N-[4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16576021
N-cyclopropyl-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-fluorophenyl)acetamide
CID 16589423
N-(3-ethoxypropyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 43018193
N-(3-ethoxypropyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 47145637
dimethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]thiophene-2,4-dicarboxylate
CID 16572344
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 45354203
dimethyl 5-amino-3-[(4-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate
CID 46435930
methyl 5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9232207

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate (CID 16576018) is dimethyl 5-amino-3-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate is CCOCCCNc1nnc(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)s1.
What is the InChIKey of dimethyl 5-amino-3-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate?
The InChIKey is NXAZLURDGHSGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5S3/c1-4-25-7-5-6-18-15-19-20-16(28-15)26-8-9-10(13(21)23-2)12(17)27-11(9)14(22)24-3/h4-8,17H2,1-3H3,(H,18,19).
What are the key properties of dimethyl 5-amino-3-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate has a molecular weight of 446.58 g/mol, XLogP of 2.89, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 16576018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).