methyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate

C18H22N2O3S2 — CID 84560515

IUPACmethyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)CSCCN
InChIInChI=1S/C18H22N2O3S2/c1-11-4-5-12(2)13(8-11)14-9-25-17(16(14)18(22)23-3)20-15(21)10-24-7-6-19/h4-5,8-9H,6-7,10,19H2,1-3H3,(H,20,21)
InChIKeyHVHJPWACICWRGH-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.45
Rot. Bonds7

About methyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate

methyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate (PubChem CID 84560515) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is methyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
PubChem CID84560515
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Namemethyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)CSCCN
InChIInChI=1S/C18H22N2O3S2/c1-11-4-5-12(2)13(8-11)14-9-25-17(16(14)18(22)23-3)20-15(21)10-24-7-6-19/h4-5,8-9H,6-7,10,19H2,1-3H3,(H,20,21)
InChIKeyHVHJPWACICWRGH-UHFFFAOYSA-N
XLogP3.45
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate
CID 4748172
methyl 4-(2,5-dimethylphenyl)-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 19727883
methyl 4-(2,5-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22199002
methyl 4-(2,5-dimethylphenyl)-2-[(2-morpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 22197607
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 4-(2,5-dimethylphenyl)-2-[[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19716356
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-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19730216
ethyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 84561309
methyl 4-(2,5-dimethylphenyl)-2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22197757
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-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19729577

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate (CID 84560515) is methyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)CSCCN.
What is the InChIKey of methyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate?
The InChIKey is HVHJPWACICWRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-11-4-5-12(2)13(8-11)14-9-25-17(16(14)18(22)23-3)20-15(21)10-24-7-6-19/h4-5,8-9H,6-7,10,19H2,1-3H3,(H,20,21).
What are the key properties of methyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate?
methyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate has a molecular weight of 378.52 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 84560515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).