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

C16H21N5O4S2 — CID 126161812

IUPACethyl 5-acetyl-2-[[2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(CC)n2N)sc(C(C)=O)c1C
InChIInChI=1S/C16H21N5O4S2/c1-5-10-19-20-16(21(10)17)26-7-11(23)18-14-12(15(24)25-6-2)8(3)13(27-14)9(4)22/h5-7,17H2,1-4H3,(H,18,23)
InChIKeyLJOPVECRGHPVAZ-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.03
Rot. Bonds8

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

ethyl 5-acetyl-2-[[2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 126161812) has the molecular formula C16H21N5O4S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID126161812
Molecular FormulaC16H21N5O4S2
Molecular Weight411.51 g/mol
Exact Mass411.10
IUPAC Nameethyl 5-acetyl-2-[[2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(CC)n2N)sc(C(C)=O)c1C
InChIInChI=1S/C16H21N5O4S2/c1-5-10-19-20-16(21(10)17)26-7-11(23)18-14-12(15(24)25-6-2)8(3)13(27-14)9(4)22/h5-7,17H2,1-4H3,(H,18,23)
InChIKeyLJOPVECRGHPVAZ-UHFFFAOYSA-N
XLogP2.03
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

ethyl 5-acetyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2630189
diethyl 5-[[2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19716687
ethyl 5-acetyl-2-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 126391169
ethyl 5-acetyl-2-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2639417
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
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
diethyl 5-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 27096164
ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 7845151
ethyl 5-acetyl-2-[[2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 126166917
ethyl 2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2454320
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-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 21013443

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 126161812) is ethyl 5-acetyl-2-[[2-[(4-amino-5-ethyl-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-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(CC)n2N)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is LJOPVECRGHPVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S2/c1-5-10-19-20-16(21(10)17)26-7-11(23)18-14-12(15(24)25-6-2)8(3)13(27-14)9(4)22/h5-7,17H2,1-4H3,(H,18,23).
What are the key properties of ethyl 5-acetyl-2-[[2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 411.51 g/mol, XLogP of 2.03, 8 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-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 126161812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).