ethyl 5-acetyl-2-[[2-[[4-ethyl-5-[[(2-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate

C25H29N5O5S2 — CID 126180049

IUPACethyl 5-acetyl-2-[[2-[[4-ethyl-5-[[(2-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3C)n2CC)sc(C(C)=O)c1C
InChIInChI=1S/C25H29N5O5S2/c1-6-30-18(12-26-22(33)17-11-9-8-10-14(17)3)28-29-25(30)36-13-19(32)27-23-20(24(34)35-7-2)15(4)21(37-23)16(5)31/h8-11H,6-7,12-13H2,1-5H3,(H,26,33)(H,27,32)
InChIKeyRURNIYHASBWIGV-UHFFFAOYSA-N
MW543.67 g/mol
LogP4.02
Rot. Bonds11

About ethyl 5-acetyl-2-[[2-[[4-ethyl-5-[[(2-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-[[4-ethyl-5-[[(2-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 126180049) has the molecular formula C25H29N5O5S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-[[4-ethyl-5-[[(2-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-[[4-ethyl-5-[[(2-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID126180049
Molecular FormulaC25H29N5O5S2
Molecular Weight543.67 g/mol
Exact Mass543.16
IUPAC Nameethyl 5-acetyl-2-[[2-[[4-ethyl-5-[[(2-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3C)n2CC)sc(C(C)=O)c1C
InChIInChI=1S/C25H29N5O5S2/c1-6-30-18(12-26-22(33)17-11-9-8-10-14(17)3)28-29-25(30)36-13-19(32)27-23-20(24(34)35-7-2)15(4)21(37-23)16(5)31/h8-11H,6-7,12-13H2,1-5H3,(H,26,33)(H,27,32)
InChIKeyRURNIYHASBWIGV-UHFFFAOYSA-N
XLogP4.02
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-acetyl-2-[[2-[[4-ethyl-5-[[(2-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-acetyl-2-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 126391169
N-[[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126068251
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
diethyl 5-[[2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 17255234
ethyl 5-acetyl-2-[[2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 126161812
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
diethyl 5-[[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3463784
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
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-[[(3,4-dimethylbenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4559399
diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5052902
N-[[4-ethyl-5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126371340

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-[[4-ethyl-5-[[(2-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-[[4-ethyl-5-[[(2-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 126180049) is ethyl 5-acetyl-2-[[2-[[4-ethyl-5-[[(2-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[2-[[4-ethyl-5-[[(2-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-[[4-ethyl-5-[[(2-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3C)n2CC)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-[[4-ethyl-5-[[(2-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is RURNIYHASBWIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5S2/c1-6-30-18(12-26-22(33)17-11-9-8-10-14(17)3)28-29-25(30)36-13-19(32)27-23-20(24(34)35-7-2)15(4)21(37-23)16(5)31/h8-11H,6-7,12-13H2,1-5H3,(H,26,33)(H,27,32).
What are the key properties of ethyl 5-acetyl-2-[[2-[[4-ethyl-5-[[(2-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-[[4-ethyl-5-[[(2-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 543.67 g/mol, XLogP of 4.02, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[2-[[4-ethyl-5-[[(2-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 126180049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).