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

C14H17N5O2S3 — CID 8911065

IUPACethyl 5-amino-4-cyano-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate
SMILESCCCNc1nnc(SCc2c(C(=O)OCC)sc(N)c2C#N)s1
InChIInChI=1S/C14H17N5O2S3/c1-3-5-17-13-18-19-14(24-13)22-7-9-8(6-15)11(16)23-10(9)12(20)21-4-2/h3-5,7,16H2,1-2H3,(H,17,18)
InChIKeyRWEMQGATRKPVCI-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.34
Rot. Bonds8

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

ethyl 5-amino-4-cyano-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate (PubChem CID 8911065) has the molecular formula C14H17N5O2S3 and a molecular weight of 383.52 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate
PubChem CID8911065
Molecular FormulaC14H17N5O2S3
Molecular Weight383.52 g/mol
Exact Mass383.05
IUPAC Nameethyl 5-amino-4-cyano-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate
SMILESCCCNc1nnc(SCc2c(C(=O)OCC)sc(N)c2C#N)s1
InChIInChI=1S/C14H17N5O2S3/c1-3-5-17-13-18-19-14(24-13)22-7-9-8(6-15)11(16)23-10(9)12(20)21-4-2/h3-5,7,16H2,1-2H3,(H,17,18)
InChIKeyRWEMQGATRKPVCI-UHFFFAOYSA-N
XLogP3.34
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-amino-4-cyano-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-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 5-amino-4-cyano-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate (CID 8911065) is ethyl 5-amino-4-cyano-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate is CCCNc1nnc(SCc2c(C(=O)OCC)sc(N)c2C#N)s1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate?
The InChIKey is RWEMQGATRKPVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S3/c1-3-5-17-13-18-19-14(24-13)22-7-9-8(6-15)11(16)23-10(9)12(20)21-4-2/h3-5,7,16H2,1-2H3,(H,17,18).
What are the key properties of ethyl 5-amino-4-cyano-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate has a molecular weight of 383.52 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate is sourced from PubChem (CID 8911065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).