ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

C14H17N5O4S2 — CID 24687381

IUPACethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc(C(=O)NC)c1C
InChIInChI=1S/C14H17N5O4S2/c1-4-23-13(22)9-7(2)10(11(21)15-3)25-12(9)18-8(20)5-24-14-16-6-17-19-14/h6H,4-5H2,1-3H3,(H,15,21)(H,18,20)(H,16,17,19)
InChIKeyUZTMSHGTVABCOL-UHFFFAOYSA-N
MW383.46 g/mol
LogP1.44
Rot. Bonds7

About ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 24687381) has the molecular formula C14H17N5O4S2 and a molecular weight of 383.46 g/mol. Its IUPAC name is ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID24687381
Molecular FormulaC14H17N5O4S2
Molecular Weight383.46 g/mol
Exact Mass383.07
IUPAC Nameethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc(C(=O)NC)c1C
InChIInChI=1S/C14H17N5O4S2/c1-4-23-13(22)9-7(2)10(11(21)15-3)25-12(9)18-8(20)5-24-14-16-6-17-19-14/h6H,4-5H2,1-3H3,(H,15,21)(H,18,20)(H,16,17,19)
InChIKeyUZTMSHGTVABCOL-UHFFFAOYSA-N
XLogP1.44
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (CID 24687381) is ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is UZTMSHGTVABCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4S2/c1-4-23-13(22)9-7(2)10(11(21)15-3)25-12(9)18-8(20)5-24-14-16-6-17-19-14/h6H,4-5H2,1-3H3,(H,15,21)(H,18,20)(H,16,17,19).
What are the key properties of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 383.46 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 24687381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).