dimethyl 5-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C13H15N5O5S2 — CID 2562780

IUPACdimethyl 5-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2n[nH]c(N)n2)c(C(=O)OC)c1C
InChIInChI=1S/C13H15N5O5S2/c1-5-7(10(20)22-2)9(25-8(5)11(21)23-3)15-6(19)4-24-13-16-12(14)17-18-13/h4H2,1-3H3,(H,15,19)(H3,14,16,17,18)
InChIKeyVDOSVGAHJVZENV-UHFFFAOYSA-N
MW385.43 g/mol
LogP1.06
Rot. Bonds6

About dimethyl 5-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2562780) has the molecular formula C13H15N5O5S2 and a molecular weight of 385.43 g/mol. Its IUPAC name is dimethyl 5-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID2562780
Molecular FormulaC13H15N5O5S2
Molecular Weight385.43 g/mol
Exact Mass385.05
IUPAC Namedimethyl 5-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2n[nH]c(N)n2)c(C(=O)OC)c1C
InChIInChI=1S/C13H15N5O5S2/c1-5-7(10(20)22-2)9(25-8(5)11(21)23-3)15-6(19)4-24-13-16-12(14)17-18-13/h4H2,1-3H3,(H,15,19)(H3,14,16,17,18)
InChIKeyVDOSVGAHJVZENV-UHFFFAOYSA-N
XLogP1.06
TPSA149.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze dimethyl 5-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate 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 dimethyl 5-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 2562780) is dimethyl 5-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)CSc2n[nH]c(N)n2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is VDOSVGAHJVZENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O5S2/c1-5-7(10(20)22-2)9(25-8(5)11(21)23-3)15-6(19)4-24-13-16-12(14)17-18-13/h4H2,1-3H3,(H,15,19)(H3,14,16,17,18).
What are the key properties of dimethyl 5-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 385.43 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2562780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).