ethyl (3R)-3-(4-methoxyanilino)-2,2-dimethyl-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate

C25H29NO5S — CID 101062903

IUPACethyl (3R)-3-(4-methoxyanilino)-2,2-dimethyl-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate
SMILESCCOC(=O)C(C)(C)[C@@H](Nc1ccc(OC)cc1)c1occc1S(=O)c1ccc(C)cc1
InChIInChI=1S/C25H29NO5S/c1-6-30-24(27)25(3,4)23(26-18-9-11-19(29-5)12-10-18)22-21(15-16-31-22)32(28)20-13-7-17(2)8-14-20/h7-16,23,26H,6H2,1-5H3/t23-,32?/m0/s1
InChIKeyBAAOMNPYZLLHJC-SZGIACGNSA-N
MW455.58 g/mol
LogP5.51
Rot. Bonds9

About ethyl (3R)-3-(4-methoxyanilino)-2,2-dimethyl-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate

ethyl (3R)-3-(4-methoxyanilino)-2,2-dimethyl-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate (PubChem CID 101062903) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is ethyl (3R)-3-(4-methoxyanilino)-2,2-dimethyl-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-(4-methoxyanilino)-2,2-dimethyl-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate
PubChem CID101062903
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Nameethyl (3R)-3-(4-methoxyanilino)-2,2-dimethyl-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate
SMILESCCOC(=O)C(C)(C)[C@@H](Nc1ccc(OC)cc1)c1occc1S(=O)c1ccc(C)cc1
InChIInChI=1S/C25H29NO5S/c1-6-30-24(27)25(3,4)23(26-18-9-11-19(29-5)12-10-18)22-21(15-16-31-22)32(28)20-13-7-17(2)8-14-20/h7-16,23,26H,6H2,1-5H3/t23-,32?/m0/s1
InChIKeyBAAOMNPYZLLHJC-SZGIACGNSA-N
XLogP5.51
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(4-methoxyanilino)-2,2-dimethyl-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate?
The IUPAC name of ethyl (3R)-3-(4-methoxyanilino)-2,2-dimethyl-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate (CID 101062903) is ethyl (3R)-3-(4-methoxyanilino)-2,2-dimethyl-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate.
What is the SMILES notation for ethyl (3R)-3-(4-methoxyanilino)-2,2-dimethyl-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate?
The canonical SMILES for ethyl (3R)-3-(4-methoxyanilino)-2,2-dimethyl-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate is CCOC(=O)C(C)(C)[C@@H](Nc1ccc(OC)cc1)c1occc1S(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (3R)-3-(4-methoxyanilino)-2,2-dimethyl-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate?
The InChIKey is BAAOMNPYZLLHJC-SZGIACGNSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-6-30-24(27)25(3,4)23(26-18-9-11-19(29-5)12-10-18)22-21(15-16-31-22)32(28)20-13-7-17(2)8-14-20/h7-16,23,26H,6H2,1-5H3/t23-,32?/m0/s1.
What are the key properties of ethyl (3R)-3-(4-methoxyanilino)-2,2-dimethyl-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate?
ethyl (3R)-3-(4-methoxyanilino)-2,2-dimethyl-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate has a molecular weight of 455.58 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(4-methoxyanilino)-2,2-dimethyl-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate is sourced from PubChem (CID 101062903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).