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

C24H24N4O3S3 — CID 17264248

IUPACethyl 5-methyl-2-[[2-[[4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)CSc1nnc(-c2csc(C)c2-c2ccccc2)n1C
InChIInChI=1S/C24H24N4O3S3/c1-5-31-23(30)17-11-14(2)34-22(17)25-19(29)13-33-24-27-26-21(28(24)4)18-12-32-15(3)20(18)16-9-7-6-8-10-16/h6-12H,5,13H2,1-4H3,(H,25,29)
InChIKeyPTMWQHCWZQMQMV-UHFFFAOYSA-N
MW512.68 g/mol
LogP5.80
Rot. Bonds8

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

ethyl 5-methyl-2-[[2-[[4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 17264248) has the molecular formula C24H24N4O3S3 and a molecular weight of 512.68 g/mol. Its IUPAC name is ethyl 5-methyl-2-[[2-[[4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[[2-[[4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID17264248
Molecular FormulaC24H24N4O3S3
Molecular Weight512.68 g/mol
Exact Mass512.10
IUPAC Nameethyl 5-methyl-2-[[2-[[4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)CSc1nnc(-c2csc(C)c2-c2ccccc2)n1C
InChIInChI=1S/C24H24N4O3S3/c1-5-31-23(30)17-11-14(2)34-22(17)25-19(29)13-33-24-27-26-21(28(24)4)18-12-32-15(3)20(18)16-9-7-6-8-10-16/h6-12H,5,13H2,1-4H3,(H,25,29)
InChIKeyPTMWQHCWZQMQMV-UHFFFAOYSA-N
XLogP5.80
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 2-[[2-[[4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19642444
ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19723315
methyl 2-[[4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19642494
ethyl 2-[[2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19732512
methyl 2-[[2-[[4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19642427
methyl 5-methyl-2-[[2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19727307
methyl 2-[[2-[[4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 17307544
ethyl 2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19721042
ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19727456
methyl 2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19727966
ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2603814
ethyl 2-[[2-[[5-[(4-chlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 17302912

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[[2-[[4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[[2-[[4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 17264248) is ethyl 5-methyl-2-[[2-[[4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[[2-[[4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[[2-[[4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc(C)sc1NC(=O)CSc1nnc(-c2csc(C)c2-c2ccccc2)n1C.
What is the InChIKey of ethyl 5-methyl-2-[[2-[[4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is PTMWQHCWZQMQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S3/c1-5-31-23(30)17-11-14(2)34-22(17)25-19(29)13-33-24-27-26-21(28(24)4)18-12-32-15(3)20(18)16-9-7-6-8-10-16/h6-12H,5,13H2,1-4H3,(H,25,29).
What are the key properties of ethyl 5-methyl-2-[[2-[[4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
ethyl 5-methyl-2-[[2-[[4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 512.68 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[[2-[[4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 17264248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).