methyl 2-[[2-(1-amino-4-phenylimidazol-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C19H20N4O3S2 — CID 7152360

IUPACmethyl 2-[[2-(1-amino-4-phenylimidazol-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)cn2N)sc(C)c1C
InChIInChI=1S/C19H20N4O3S2/c1-11-12(2)28-17(16(11)18(25)26-3)22-15(24)10-27-19-21-14(9-23(19)20)13-7-5-4-6-8-13/h4-9H,10,20H2,1-3H3,(H,22,24)
InChIKeyGCIUJMAKOVSFKQ-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.46
Rot. Bonds6

About methyl 2-[[2-(1-amino-4-phenylimidazol-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-(1-amino-4-phenylimidazol-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 7152360) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is methyl 2-[[2-(1-amino-4-phenylimidazol-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-amino-4-phenylimidazol-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID7152360
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Namemethyl 2-[[2-(1-amino-4-phenylimidazol-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)cn2N)sc(C)c1C
InChIInChI=1S/C19H20N4O3S2/c1-11-12(2)28-17(16(11)18(25)26-3)22-15(24)10-27-19-21-14(9-23(19)20)13-7-5-4-6-8-13/h4-9H,10,20H2,1-3H3,(H,22,24)
InChIKeyGCIUJMAKOVSFKQ-UHFFFAOYSA-N
XLogP3.46
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-(1-amino-4-phenylimidazol-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4,5-dimethyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 5138406
methyl 4,5-dimethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 6468834
methyl 2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2636640
methyl 2-[[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2608217
methyl 2-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19730731
ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19727436
ethyl 4,5-dimethyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2201127
methyl 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19715665
methyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 1225581
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(3,5-difluorophenyl)acetamide
CID 47015745
ethyl 4,5-dimethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2572914
methyl 5-methyl-4-phenyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 17379565

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-amino-4-phenylimidazol-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(1-amino-4-phenylimidazol-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 7152360) is methyl 2-[[2-(1-amino-4-phenylimidazol-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(1-amino-4-phenylimidazol-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(1-amino-4-phenylimidazol-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)cn2N)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-(1-amino-4-phenylimidazol-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is GCIUJMAKOVSFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-11-12(2)28-17(16(11)18(25)26-3)22-15(24)10-27-19-21-14(9-23(19)20)13-7-5-4-6-8-13/h4-9H,10,20H2,1-3H3,(H,22,24).
What are the key properties of methyl 2-[[2-(1-amino-4-phenylimidazol-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-(1-amino-4-phenylimidazol-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 416.53 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-amino-4-phenylimidazol-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7152360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).