ethyl 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate

C18H18N4O3S3 — CID 4271185

IUPACethyl 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)Sc1nnc(N)s1
InChIInChI=1S/C18H18N4O3S3/c1-3-25-16(24)12-9-13(11-7-5-4-6-8-11)27-15(12)20-14(23)10(2)26-18-22-21-17(19)28-18/h4-10H,3H2,1-2H3,(H2,19,21)(H,20,23)
InChIKeyPKXIAJTXTNKASF-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.14
Rot. Bonds7

About ethyl 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate

ethyl 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 4271185) has the molecular formula C18H18N4O3S3 and a molecular weight of 434.57 g/mol. Its IUPAC name is ethyl 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate
PubChem CID4271185
Molecular FormulaC18H18N4O3S3
Molecular Weight434.57 g/mol
Exact Mass434.05
IUPAC Nameethyl 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)Sc1nnc(N)s1
InChIInChI=1S/C18H18N4O3S3/c1-3-25-16(24)12-9-13(11-7-5-4-6-8-11)27-15(12)20-14(23)10(2)26-18-22-21-17(19)28-18/h4-10H,3H2,1-2H3,(H2,19,21)(H,20,23)
InChIKeyPKXIAJTXTNKASF-UHFFFAOYSA-N
XLogP4.14
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]propanoylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate (CID 4271185) is ethyl 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)Sc1nnc(N)s1.
What is the InChIKey of ethyl 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is PKXIAJTXTNKASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S3/c1-3-25-16(24)12-9-13(11-7-5-4-6-8-11)27-15(12)20-14(23)10(2)26-18-22-21-17(19)28-18/h4-10H,3H2,1-2H3,(H2,19,21)(H,20,23).
What are the key properties of ethyl 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 434.57 g/mol, XLogP of 4.14, 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]propanoylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 4271185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).