methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate

C18H17N3O3S2 — CID 19727780

IUPACmethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nccn1C
InChIInChI=1S/C18H17N3O3S2/c1-21-9-8-19-18(21)26-11-14(22)20-16-15(17(23)24-2)13(10-25-16)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,20,22)
InChIKeyYNZRVOKCVFOTIQ-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.67
Rot. Bonds6

About methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate

methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 19727780) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID19727780
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Namemethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nccn1C
InChIInChI=1S/C18H17N3O3S2/c1-21-9-8-19-18(21)26-11-14(22)20-16-15(17(23)24-2)13(10-25-16)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,20,22)
InChIKeyYNZRVOKCVFOTIQ-UHFFFAOYSA-N
XLogP3.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19733182
methyl 2-[[2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19715940
methyl 2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19728096
methyl 4-(4-fluorophenyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 6469900
methyl 2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19729793
methyl 4-(4-methoxyphenyl)-2-[[2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19730353
methyl 2-[[2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19632954
methyl 2-[[2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19725204
methyl 2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19638883
methyl 2-[[2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 17304399
ethyl 4-phenyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 1181757
methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate
CID 844860

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate (CID 19727780) is methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nccn1C.
What is the InChIKey of methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is YNZRVOKCVFOTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-21-9-8-19-18(21)26-11-14(22)20-16-15(17(23)24-2)13(10-25-16)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,20,22).
What are the key properties of methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 387.49 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19727780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).