ethyl 2-[(3,5-diamino-1-carbamothioylpyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

C19H20N8O3S2 — CID 139235953

IUPACethyl 2-[(3,5-diamino-1-carbamothioylpyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(/N=N/c2c(N)nn(C(N)=S)c2N)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C19H20N8O3S2/c1-3-30-18(29)11-9(2)13(16(28)23-10-7-5-4-6-8-10)32-17(11)25-24-12-14(20)26-27(15(12)21)19(22)31/h4-8H,3,21H2,1-2H3,(H2,20,26)(H2,22,31)(H,23,28)/b25-24+
InChIKeySSNITEDZZIJRHF-OCOZRVBESA-N
MW472.56 g/mol
LogP3.35
Rot. Bonds6

About ethyl 2-[(3,5-diamino-1-carbamothioylpyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[(3,5-diamino-1-carbamothioylpyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 139235953) has the molecular formula C19H20N8O3S2 and a molecular weight of 472.56 g/mol. Its IUPAC name is ethyl 2-[(3,5-diamino-1-carbamothioylpyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3,5-diamino-1-carbamothioylpyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
PubChem CID139235953
Molecular FormulaC19H20N8O3S2
Molecular Weight472.56 g/mol
Exact Mass472.11
IUPAC Nameethyl 2-[(3,5-diamino-1-carbamothioylpyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(/N=N/c2c(N)nn(C(N)=S)c2N)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C19H20N8O3S2/c1-3-30-18(29)11-9(2)13(16(28)23-10-7-5-4-6-8-10)32-17(11)25-24-12-14(20)26-27(15(12)21)19(22)31/h4-8H,3,21H2,1-2H3,(H2,20,26)(H2,22,31)(H,23,28)/b25-24+
InChIKeySSNITEDZZIJRHF-OCOZRVBESA-N
XLogP3.35
TPSA176.00 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-[(3,5-diamino-1-carbamothioylpyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,5-diamino-1-carbamothioylpyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3,5-diamino-1-carbamothioylpyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 139235953) is ethyl 2-[(3,5-diamino-1-carbamothioylpyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3,5-diamino-1-carbamothioylpyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3,5-diamino-1-carbamothioylpyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(/N=N/c2c(N)nn(C(N)=S)c2N)sc(C(=O)Nc2ccccc2)c1C.
What is the InChIKey of ethyl 2-[(3,5-diamino-1-carbamothioylpyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is SSNITEDZZIJRHF-OCOZRVBESA-N. The full InChI is InChI=1S/C19H20N8O3S2/c1-3-30-18(29)11-9(2)13(16(28)23-10-7-5-4-6-8-10)32-17(11)25-24-12-14(20)26-27(15(12)21)19(22)31/h4-8H,3,21H2,1-2H3,(H2,20,26)(H2,22,31)(H,23,28)/b25-24+.
What are the key properties of ethyl 2-[(3,5-diamino-1-carbamothioylpyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[(3,5-diamino-1-carbamothioylpyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 472.56 g/mol, XLogP of 3.35, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,5-diamino-1-carbamothioylpyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 139235953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).