2-[[3-cyano-5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetic acid

C16H16N2O5S — CID 4962039

IUPAC2-[[3-cyano-5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetic acid
SMILESCCOC(=O)C1=C(C)NC(SCC(=O)O)=C(C#N)C1c1ccco1
InChIInChI=1S/C16H16N2O5S/c1-3-22-16(21)13-9(2)18-15(24-8-12(19)20)10(7-17)14(13)11-5-4-6-23-11/h4-6,14,18H,3,8H2,1-2H3,(H,19,20)
InChIKeyHXVJPUQNFSHKIF-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.36
Rot. Bonds6

About 2-[[3-cyano-5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetic acid

2-[[3-cyano-5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetic acid (PubChem CID 4962039) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-[[3-cyano-5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-cyano-5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetic acid
PubChem CID4962039
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name2-[[3-cyano-5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetic acid
SMILESCCOC(=O)C1=C(C)NC(SCC(=O)O)=C(C#N)C1c1ccco1
InChIInChI=1S/C16H16N2O5S/c1-3-22-16(21)13-9(2)18-15(24-8-12(19)20)10(7-17)14(13)11-5-4-6-23-11/h4-6,14,18H,3,8H2,1-2H3,(H,19,20)
InChIKeyHXVJPUQNFSHKIF-UHFFFAOYSA-N
XLogP2.36
TPSA112.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-cyano-5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetic acid (CID 4962039) is 2-[[3-cyano-5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-cyano-5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-cyano-5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetic acid is CCOC(=O)C1=C(C)NC(SCC(=O)O)=C(C#N)C1c1ccco1.
What is the InChIKey of 2-[[3-cyano-5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetic acid?
The InChIKey is HXVJPUQNFSHKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-3-22-16(21)13-9(2)18-15(24-8-12(19)20)10(7-17)14(13)11-5-4-6-23-11/h4-6,14,18H,3,8H2,1-2H3,(H,19,20).
What are the key properties of 2-[[3-cyano-5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetic acid?
2-[[3-cyano-5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetic acid has a molecular weight of 348.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-5-ethoxycarbonyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 4962039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).