ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate

C19H20N4O3S3 — CID 2438268

IUPACethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(N)s2)sc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C19H20N4O3S3/c1-4-26-17(25)15-14(12-7-5-10(2)6-8-12)11(3)28-16(15)21-13(24)9-27-19-23-22-18(20)29-19/h5-8H,4,9H2,1-3H3,(H2,20,22)(H,21,24)
InChIKeyGGPPBYVKABYENM-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.37
Rot. Bonds7

About ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 2438268) has the molecular formula C19H20N4O3S3 and a molecular weight of 448.60 g/mol. Its IUPAC name is ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID2438268
Molecular FormulaC19H20N4O3S3
Molecular Weight448.60 g/mol
Exact Mass448.07
IUPAC Nameethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(N)s2)sc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C19H20N4O3S3/c1-4-26-17(25)15-14(12-7-5-10(2)6-8-12)11(3)28-16(15)21-13(24)9-27-19-23-22-18(20)29-19/h5-8H,4,9H2,1-3H3,(H2,20,22)(H,21,24)
InChIKeyGGPPBYVKABYENM-UHFFFAOYSA-N
XLogP4.37
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate (CID 2438268) is ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(N)s2)sc(C)c1-c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is GGPPBYVKABYENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S3/c1-4-26-17(25)15-14(12-7-5-10(2)6-8-12)11(3)28-16(15)21-13(24)9-27-19-23-22-18(20)29-19/h5-8H,4,9H2,1-3H3,(H2,20,22)(H,21,24).
What are the key properties of ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 448.60 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2438268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).