ethyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate

C19H23N5O3S2 — CID 2094413

IUPACethyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3nc(C)cc(C)n3n2)sc(CC)c1C
InChIInChI=1S/C19H23N5O3S2/c1-6-13-12(5)15(17(26)27-7-2)16(29-13)21-14(25)9-28-19-22-18-20-10(3)8-11(4)24(18)23-19/h8H,6-7,9H2,1-5H3,(H,21,25)
InChIKeyKCZFEJUSOGYPLN-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.58
Rot. Bonds7

About ethyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate

ethyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate (PubChem CID 2094413) has the molecular formula C19H23N5O3S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is ethyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
PubChem CID2094413
Molecular FormulaC19H23N5O3S2
Molecular Weight433.56 g/mol
Exact Mass433.12
IUPAC Nameethyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3nc(C)cc(C)n3n2)sc(CC)c1C
InChIInChI=1S/C19H23N5O3S2/c1-6-13-12(5)15(17(26)27-7-2)16(29-13)21-14(25)9-28-19-22-18-20-10(3)8-11(4)24(18)23-19/h8H,6-7,9H2,1-5H3,(H,21,25)
InChIKeyKCZFEJUSOGYPLN-UHFFFAOYSA-N
XLogP3.58
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate (CID 2094413) is ethyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc3nc(C)cc(C)n3n2)sc(CC)c1C.
What is the InChIKey of ethyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate?
The InChIKey is KCZFEJUSOGYPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S2/c1-6-13-12(5)15(17(26)27-7-2)16(29-13)21-14(25)9-28-19-22-18-20-10(3)8-11(4)24(18)23-19/h8H,6-7,9H2,1-5H3,(H,21,25).
What are the key properties of ethyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate?
ethyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate has a molecular weight of 433.56 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2094413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).