ethyl 5-amino-4-cyano-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate

C18H17N5O3S3 — CID 16538815

About ethyl 5-amino-4-cyano-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate (PubChem CID 16538815) has the molecular formula C18H17N5O3S3 and a molecular weight of 447.57 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-amino-4-cyano-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate
• PubChem CID: 16538815
• Molecular Formula: C18H17N5O3S3
• Molecular Weight: 447.57 g/mol
• Exact Mass: 447.05
• IUPAC Name: ethyl 5-amino-4-cyano-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate
• SMILES: CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(Nc2ccc(OC)cc2)s1
• InChI: InChI=1S/C18H17N5O3S3/c1-3-26-16(24)14-13(12(8-19)15(20)28-14)9-27-18-23-22-17(29-18)21-10-4-6-11(25-2)7-5-10/h4-7H,3,9,20H2,1-2H3,(H,21,22)
• InChIKey: VZISIJKRQDNIHY-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 123.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.57
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate?

The IUPAC name of ethyl 5-amino-4-cyano-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate (CID 16538815) is ethyl 5-amino-4-cyano-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate.

What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate?

The canonical SMILES for ethyl 5-amino-4-cyano-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(Nc2ccc(OC)cc2)s1.

What is the InChIKey of ethyl 5-amino-4-cyano-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate?

The InChIKey is VZISIJKRQDNIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S3/c1-3-26-16(24)14-13(12(8-19)15(20)28-14)9-27-18-23-22-17(29-18)21-10-4-6-11(25-2)7-5-10/h4-7H,3,9,20H2,1-2H3,(H,21,22).

What are the key properties of ethyl 5-amino-4-cyano-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate?

ethyl 5-amino-4-cyano-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate has a molecular weight of 447.57 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-amino-4-cyano-3-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate is sourced from PubChem (CID 16538815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).