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

C24H30N4O4S2 — CID 19643612

IUPACethyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CSc1nnc(C(C)Oc2ccc(C)cc2C)n1C
InChIInChI=1S/C24H30N4O4S2/c1-7-17-12-18(23(30)31-8-2)22(34-17)25-20(29)13-33-24-27-26-21(28(24)6)16(5)32-19-10-9-14(3)11-15(19)4/h9-12,16H,7-8,13H2,1-6H3,(H,25,29)
InChIKeyMYWKKECRBZGQDO-UHFFFAOYSA-N
MW502.66 g/mol
LogP5.10
Rot. Bonds10

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

ethyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate (PubChem CID 19643612) has the molecular formula C24H30N4O4S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
PubChem CID19643612
Molecular FormulaC24H30N4O4S2
Molecular Weight502.66 g/mol
Exact Mass502.17
IUPAC Nameethyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CSc1nnc(C(C)Oc2ccc(C)cc2C)n1C
InChIInChI=1S/C24H30N4O4S2/c1-7-17-12-18(23(30)31-8-2)22(34-17)25-20(29)13-33-24-27-26-21(28(24)6)16(5)32-19-10-9-14(3)11-15(19)4/h9-12,16H,7-8,13H2,1-6H3,(H,25,29)
InChIKeyMYWKKECRBZGQDO-UHFFFAOYSA-N
XLogP5.10
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 17307713
ethyl 5-ethyl-2-[[2-[[5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17305961
ethyl 2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19639745
ethyl 2-[[2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 17307103
ethyl 2-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19638204
ethyl 5-ethyl-2-[[2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19640217
N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307723
ethyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 17306791
N-(4-acetylphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19643653
propan-2-yl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19643601
ethyl 5-ethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2646789
ethyl 2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 17304573

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate (CID 19643612) is ethyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)CSc1nnc(C(C)Oc2ccc(C)cc2C)n1C.
What is the InChIKey of ethyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate?
The InChIKey is MYWKKECRBZGQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S2/c1-7-17-12-18(23(30)31-8-2)22(34-17)25-20(29)13-33-24-27-26-21(28(24)6)16(5)32-19-10-9-14(3)11-15(19)4/h9-12,16H,7-8,13H2,1-6H3,(H,25,29).
What are the key properties of ethyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate?
ethyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 502.66 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 19643612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).