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

C18H17ClN4O3S2 — CID 4855694

IUPACethyl 5-(4-chlorophenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CSc1nncn1C
InChIInChI=1S/C18H17ClN4O3S2/c1-3-26-17(25)16-13(8-14(28-16)11-4-6-12(19)7-5-11)21-15(24)9-27-18-22-20-10-23(18)2/h4-8,10H,3,9H2,1-2H3,(H,21,24)
InChIKeyDWWPKSIIJUKRAG-UHFFFAOYSA-N
MW436.95 g/mol
LogP4.10
Rot. Bonds7

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

ethyl 5-(4-chlorophenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 4855694) has the molecular formula C18H17ClN4O3S2 and a molecular weight of 436.95 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
PubChem CID4855694
Molecular FormulaC18H17ClN4O3S2
Molecular Weight436.95 g/mol
Exact Mass436.04
IUPAC Nameethyl 5-(4-chlorophenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CSc1nncn1C
InChIInChI=1S/C18H17ClN4O3S2/c1-3-26-17(25)16-13(8-14(28-16)11-4-6-12(19)7-5-11)21-15(24)9-27-18-22-20-10-23(18)2/h4-8,10H,3,9H2,1-2H3,(H,21,24)
InChIKeyDWWPKSIIJUKRAG-UHFFFAOYSA-N
XLogP4.10
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 5-(4-chlorophenyl)-3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 55448099
ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8609411
N-(4-chloro-2-hydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9350372
ethyl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 2120556
ethyl 5-(4-chlorophenyl)-3-[[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 40843050
ethyl 3-[[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 16542790
ethyl 5-(4-chlorophenyl)-3-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 8896453
ethyl 3-[[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 16511424
N-[2-acetyl-5-(4-chlorophenyl)thiophen-3-yl]-2-(4-chlorophenyl)sulfanylacetamide
CID 2807903
ethyl 5-(4-chlorophenyl)-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiophene-2-carboxylate
CID 55574727
ethyl 3-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 135703502
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9458707

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate (CID 4855694) is ethyl 5-(4-chlorophenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CSc1nncn1C.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is DWWPKSIIJUKRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S2/c1-3-26-17(25)16-13(8-14(28-16)11-4-6-12(19)7-5-11)21-15(24)9-27-18-22-20-10-23(18)2/h4-8,10H,3,9H2,1-2H3,(H,21,24).
What are the key properties of ethyl 5-(4-chlorophenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
ethyl 5-(4-chlorophenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 436.95 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 4855694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).