propan-2-yl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate

C23H23N3O4S — CID 2833663

IUPACpropan-2-yl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(=O)OC(C)C)N1
InChIInChI=1S/C23H23N3O4S/c1-14(2)30-19(27)13-31-23-17(12-24)21(18-10-7-11-29-18)20(15(3)25-23)22(28)26-16-8-5-4-6-9-16/h4-11,14,21,25H,13H2,1-3H3,(H,26,28)
InChIKeyRTGJNUGZZJCEHK-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.30
Rot. Bonds7

About propan-2-yl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate

propan-2-yl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate (PubChem CID 2833663) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is propan-2-yl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
PubChem CID2833663
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Namepropan-2-yl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(=O)OC(C)C)N1
InChIInChI=1S/C23H23N3O4S/c1-14(2)30-19(27)13-31-23-17(12-24)21(18-10-7-11-29-18)20(15(3)25-23)22(28)26-16-8-5-4-6-9-16/h4-11,14,21,25H,13H2,1-3H3,(H,26,28)
InChIKeyRTGJNUGZZJCEHK-UHFFFAOYSA-N
XLogP4.30
TPSA104.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate (CID 2833663) is propan-2-yl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate is CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(=O)OC(C)C)N1.
What is the InChIKey of propan-2-yl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
The InChIKey is RTGJNUGZZJCEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-14(2)30-19(27)13-31-23-17(12-24)21(18-10-7-11-29-18)20(15(3)25-23)22(28)26-16-8-5-4-6-9-16/h4-11,14,21,25H,13H2,1-3H3,(H,26,28).
What are the key properties of propan-2-yl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
propan-2-yl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate has a molecular weight of 437.52 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 2833663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).