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

C21H24N4O3S2 — CID 19716356

IUPACmethyl 4-(2,5-dimethylphenyl)-2-[[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCc1nnc(SCC(=O)Nc2scc(-c3cc(C)ccc3C)c2C(=O)OC)n1C
InChIInChI=1S/C21H24N4O3S2/c1-6-16-23-24-21(25(16)4)30-11-17(26)22-19-18(20(27)28-5)15(10-29-19)14-9-12(2)7-8-13(14)3/h7-10H,6,11H2,1-5H3,(H,22,26)
InChIKeyFZHMBJWDNZSQNP-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.24
Rot. Bonds7

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

methyl 4-(2,5-dimethylphenyl)-2-[[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19716356) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is methyl 4-(2,5-dimethylphenyl)-2-[[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,5-dimethylphenyl)-2-[[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID19716356
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Namemethyl 4-(2,5-dimethylphenyl)-2-[[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCc1nnc(SCC(=O)Nc2scc(-c3cc(C)ccc3C)c2C(=O)OC)n1C
InChIInChI=1S/C21H24N4O3S2/c1-6-16-23-24-21(25(16)4)30-11-17(26)22-19-18(20(27)28-5)15(10-29-19)14-9-12(2)7-8-13(14)3/h7-10H,6,11H2,1-5H3,(H,22,26)
InChIKeyFZHMBJWDNZSQNP-UHFFFAOYSA-N
XLogP4.24
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 21165572
methyl 4-(2,5-dimethylphenyl)-2-[[2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 21165132
methyl 4-(2,5-dimethylphenyl)-2-[[2-[[4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19717600
methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19729577
methyl 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 21166882
methyl 4-(2,5-dimethylphenyl)-2-[[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19730216
methyl 2-[[2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 21164597
methyl 4-(2,5-dimethylphenyl)-2-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19729842
methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19644229
methyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 21166683
methyl 2-[[2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 17304053
methyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 19643736

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dimethylphenyl)-2-[[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(2,5-dimethylphenyl)-2-[[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19716356) is methyl 4-(2,5-dimethylphenyl)-2-[[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(2,5-dimethylphenyl)-2-[[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(2,5-dimethylphenyl)-2-[[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCc1nnc(SCC(=O)Nc2scc(-c3cc(C)ccc3C)c2C(=O)OC)n1C.
What is the InChIKey of methyl 4-(2,5-dimethylphenyl)-2-[[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is FZHMBJWDNZSQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-6-16-23-24-21(25(16)4)30-11-17(26)22-19-18(20(27)28-5)15(10-29-19)14-9-12(2)7-8-13(14)3/h7-10H,6,11H2,1-5H3,(H,22,26).
What are the key properties of methyl 4-(2,5-dimethylphenyl)-2-[[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
methyl 4-(2,5-dimethylphenyl)-2-[[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dimethylphenyl)-2-[[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19716356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).