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

C14H18N4O3S2 — CID 1265472

IUPACethyl 4,5-dimethyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nncn2C)sc(C)c1C
InChIInChI=1S/C14H18N4O3S2/c1-5-21-13(20)11-8(2)9(3)23-12(11)16-10(19)6-22-14-17-15-7-18(14)4/h7H,5-6H2,1-4H3,(H,16,19)
InChIKeyOPHXFCIEKPUJNX-UHFFFAOYSA-N
MW354.46 g/mol
LogP2.40
Rot. Bonds6

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

ethyl 4,5-dimethyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 1265472) has the molecular formula C14H18N4O3S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID1265472
Molecular FormulaC14H18N4O3S2
Molecular Weight354.46 g/mol
Exact Mass354.08
IUPAC Nameethyl 4,5-dimethyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nncn2C)sc(C)c1C
InChIInChI=1S/C14H18N4O3S2/c1-5-21-13(20)11-8(2)9(3)23-12(11)16-10(19)6-22-14-17-15-7-18(14)4/h7H,5-6H2,1-4H3,(H,16,19)
InChIKeyOPHXFCIEKPUJNX-UHFFFAOYSA-N
XLogP2.40
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

ethyl 4-cyano-3-methyl-5-{[(4H-1,2,4-triazol-3-ylthio)acetyl]amino}-2-thiophenecarboxylate
CID 2193853
Ethyl 4,5-dimethyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 1925031
4,5-Dimethyl-2-[2-(1-methyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-thiophene-3-carboxylic acid ethyl ester
CID 648007
ethyl 4,5-dimethyl-2-{[(4H-1,2,4-triazol-3-ylthio)acetyl]amino}-3-thiophenecarboxylate
CID 2204965
methyl 4,5-dimethyl-2-({[(1-methyl-1H-tetrazol-5-yl)sulfanyl]acetyl}amino)thiophene-3-carboxylate
CID 2630180
Ethyl 5-ethyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2630233
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 24687381
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 24982846
ethyl 5-acetyl-4-methyl-2-{[(4H-1,2,4-triazol-3-ylsulfanyl)acetyl]amino}-3-thiophenecarboxylate
CID 1797289
Ethyl 4,5-dimethyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2531992
methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2999701
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 16281285

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 1265472) is ethyl 4,5-dimethyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nncn2C)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is OPHXFCIEKPUJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S2/c1-5-21-13(20)11-8(2)9(3)23-12(11)16-10(19)6-22-14-17-15-7-18(14)4/h7H,5-6H2,1-4H3,(H,16,19).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 354.46 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 1265472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).