ethyl 2-[4-(furan-2-yl)-1-(4-methoxyphenyl)sulfanyl-2-oxo-3,4-dihydropyridin-3-yl]acetate

C20H21NO5S — CID 143568333

IUPACethyl 2-[4-(furan-2-yl)-1-(4-methoxyphenyl)sulfanyl-2-oxo-3,4-dihydropyridin-3-yl]acetate
SMILESCCOC(=O)CC1C(=O)N(Sc2ccc(OC)cc2)C=CC1c1ccco1
InChIInChI=1S/C20H21NO5S/c1-3-25-19(22)13-17-16(18-5-4-12-26-18)10-11-21(20(17)23)27-15-8-6-14(24-2)7-9-15/h4-12,16-17H,3,13H2,1-2H3
InChIKeyWIYQAYSYJFAVHG-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.00
Rot. Bonds7

About ethyl 2-[4-(furan-2-yl)-1-(4-methoxyphenyl)sulfanyl-2-oxo-3,4-dihydropyridin-3-yl]acetate

ethyl 2-[4-(furan-2-yl)-1-(4-methoxyphenyl)sulfanyl-2-oxo-3,4-dihydropyridin-3-yl]acetate (PubChem CID 143568333) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is ethyl 2-[4-(furan-2-yl)-1-(4-methoxyphenyl)sulfanyl-2-oxo-3,4-dihydropyridin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(furan-2-yl)-1-(4-methoxyphenyl)sulfanyl-2-oxo-3,4-dihydropyridin-3-yl]acetate
PubChem CID143568333
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Nameethyl 2-[4-(furan-2-yl)-1-(4-methoxyphenyl)sulfanyl-2-oxo-3,4-dihydropyridin-3-yl]acetate
SMILESCCOC(=O)CC1C(=O)N(Sc2ccc(OC)cc2)C=CC1c1ccco1
InChIInChI=1S/C20H21NO5S/c1-3-25-19(22)13-17-16(18-5-4-12-26-18)10-11-21(20(17)23)27-15-8-6-14(24-2)7-9-15/h4-12,16-17H,3,13H2,1-2H3
InChIKeyWIYQAYSYJFAVHG-UHFFFAOYSA-N
XLogP4.00
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(furan-2-yl)-1-(4-methoxyphenyl)sulfanyl-2-oxo-3,4-dihydropyridin-3-yl]acetate?
The IUPAC name of ethyl 2-[4-(furan-2-yl)-1-(4-methoxyphenyl)sulfanyl-2-oxo-3,4-dihydropyridin-3-yl]acetate (CID 143568333) is ethyl 2-[4-(furan-2-yl)-1-(4-methoxyphenyl)sulfanyl-2-oxo-3,4-dihydropyridin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(furan-2-yl)-1-(4-methoxyphenyl)sulfanyl-2-oxo-3,4-dihydropyridin-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-(furan-2-yl)-1-(4-methoxyphenyl)sulfanyl-2-oxo-3,4-dihydropyridin-3-yl]acetate is CCOC(=O)CC1C(=O)N(Sc2ccc(OC)cc2)C=CC1c1ccco1.
What is the InChIKey of ethyl 2-[4-(furan-2-yl)-1-(4-methoxyphenyl)sulfanyl-2-oxo-3,4-dihydropyridin-3-yl]acetate?
The InChIKey is WIYQAYSYJFAVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-3-25-19(22)13-17-16(18-5-4-12-26-18)10-11-21(20(17)23)27-15-8-6-14(24-2)7-9-15/h4-12,16-17H,3,13H2,1-2H3.
What are the key properties of ethyl 2-[4-(furan-2-yl)-1-(4-methoxyphenyl)sulfanyl-2-oxo-3,4-dihydropyridin-3-yl]acetate?
ethyl 2-[4-(furan-2-yl)-1-(4-methoxyphenyl)sulfanyl-2-oxo-3,4-dihydropyridin-3-yl]acetate has a molecular weight of 387.46 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(furan-2-yl)-1-(4-methoxyphenyl)sulfanyl-2-oxo-3,4-dihydropyridin-3-yl]acetate is sourced from PubChem (CID 143568333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).