ethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylate

C17H19NO3S2 — CID 36553918

IUPACethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)CSc1ccc(C)c(C)c1
InChIInChI=1S/C17H19NO3S2/c1-4-21-17(20)14-7-8-22-16(14)18-15(19)10-23-13-6-5-11(2)12(3)9-13/h5-9H,4,10H2,1-3H3,(H,18,19)
InChIKeyHSJAGSMZAUWEJA-UHFFFAOYSA-N
MW349.48 g/mol
LogP4.27
Rot. Bonds6

About ethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylate

ethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 36553918) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is ethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID36553918
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Nameethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)CSc1ccc(C)c(C)c1
InChIInChI=1S/C17H19NO3S2/c1-4-21-17(20)14-7-8-22-16(14)18-15(19)10-23-13-6-5-11(2)12(3)9-13/h5-9H,4,10H2,1-3H3,(H,18,19)
InChIKeyHSJAGSMZAUWEJA-UHFFFAOYSA-N
XLogP4.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 2-[[2-(4-aminopyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
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CID 61259292
ethyl 2-[[2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylate (CID 36553918) is ethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1ccsc1NC(=O)CSc1ccc(C)c(C)c1.
What is the InChIKey of ethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is HSJAGSMZAUWEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-4-21-17(20)14-7-8-22-16(14)18-15(19)10-23-13-6-5-11(2)12(3)9-13/h5-9H,4,10H2,1-3H3,(H,18,19).
What are the key properties of ethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylate?
ethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 36553918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).