diethyl 5-[[2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C20H28N4O5S2 — CID 19716687

IUPACdiethyl 5-[[2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCn1c(CC)nnc1SCC(=O)Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC
InChIInChI=1S/C20H28N4O5S2/c1-6-10-24-13(7-2)22-23-20(24)30-11-14(25)21-17-15(18(26)28-8-3)12(5)16(31-17)19(27)29-9-4/h6-11H2,1-5H3,(H,21,25)
InChIKeyIKJIVIOKLNFLDO-UHFFFAOYSA-N
MW468.60 g/mol
LogP3.70
Rot. Bonds11

About diethyl 5-[[2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19716687) has the molecular formula C20H28N4O5S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is diethyl 5-[[2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19716687
Molecular FormulaC20H28N4O5S2
Molecular Weight468.60 g/mol
Exact Mass468.15
IUPAC Namediethyl 5-[[2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCn1c(CC)nnc1SCC(=O)Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC
InChIInChI=1S/C20H28N4O5S2/c1-6-10-24-13(7-2)22-23-20(24)30-11-14(25)21-17-15(18(26)28-8-3)12(5)16(31-17)19(27)29-9-4/h6-11H2,1-5H3,(H,21,25)
InChIKeyIKJIVIOKLNFLDO-UHFFFAOYSA-N
XLogP3.70
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze diethyl 5-[[2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19716778
ethyl 5-acetyl-2-[[2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 126161812
ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19718012
diethyl 5-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 21013443
ethyl 5-carbamoyl-2-[[2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19716200
diethyl 5-[[2-[[5-[[(4-butoxybenzoyl)amino]methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3583572
dimethyl 5-[[2-[[5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19718889
diethyl 5-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 27096164
diethyl 5-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 21165656
methyl 4,5-dimethyl-2-[[2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17371752
diethyl 3-methyl-5-[[2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 4306418
diethyl 5-[[2-[[5-[(2,4-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19633044

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19716687) is diethyl 5-[[2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCCn1c(CC)nnc1SCC(=O)Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC.
What is the InChIKey of diethyl 5-[[2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is IKJIVIOKLNFLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5S2/c1-6-10-24-13(7-2)22-23-20(24)30-11-14(25)21-17-15(18(26)28-8-3)12(5)16(31-17)19(27)29-9-4/h6-11H2,1-5H3,(H,21,25).
What are the key properties of diethyl 5-[[2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 468.60 g/mol, XLogP of 3.70, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19716687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).