methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C16H18N2O3S2 — CID 1173266

IUPACmethyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2ccccc2N)sc(C)c1C
InChIInChI=1S/C16H18N2O3S2/c1-9-10(2)23-15(14(9)16(20)21-3)18-13(19)8-22-12-7-5-4-6-11(12)17/h4-7H,8,17H2,1-3H3,(H,18,19)
InChIKeyQHNDICJDDRCVOG-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.46
Rot. Bonds5

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

methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 1173266) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID1173266
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Namemethyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2ccccc2N)sc(C)c1C
InChIInChI=1S/C16H18N2O3S2/c1-9-10(2)23-15(14(9)16(20)21-3)18-13(19)8-22-12-7-5-4-6-11(12)17/h4-7H,8,17H2,1-3H3,(H,18,19)
InChIKeyQHNDICJDDRCVOG-UHFFFAOYSA-N
XLogP3.46
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 1173266) is methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2ccccc2N)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is QHNDICJDDRCVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-9-10(2)23-15(14(9)16(20)21-3)18-13(19)8-22-12-7-5-4-6-11(12)17/h4-7H,8,17H2,1-3H3,(H,18,19).
What are the key properties of methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 350.47 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 1173266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).