3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;oxan-4-ol

C28H31N3O5S — CID 144744437

IUPAC3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;oxan-4-ol
SMILESCOc1ccccc1CCc1cn(CCC#N)c(=O)c2c(C)c(-c3ncco3)sc12.OC1CCOCC1
InChIInChI=1S/C23H21N3O3S.C5H10O2/c1-15-19-21(30-20(15)22-25-11-13-29-22)17(14-26(23(19)27)12-5-10-24)9-8-16-6-3-4-7-18(16)28-2;6-5-1-3-7-4-2-5/h3-4,6-7,11,13-14H,5,8-9,12H2,1-2H3;5-6H,1-4H2
InChIKeyAYCWDRBYOUAIPA-UHFFFAOYSA-N
MW521.64 g/mol
LogP4.89
Rot. Bonds7

About 3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;oxan-4-ol

3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;oxan-4-ol (PubChem CID 144744437) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is 3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;oxan-4-ol.

Molecular Properties

Compound Name3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;oxan-4-ol
PubChem CID144744437
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Name3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;oxan-4-ol
SMILESCOc1ccccc1CCc1cn(CCC#N)c(=O)c2c(C)c(-c3ncco3)sc12.OC1CCOCC1
InChIInChI=1S/C23H21N3O3S.C5H10O2/c1-15-19-21(30-20(15)22-25-11-13-29-22)17(14-26(23(19)27)12-5-10-24)9-8-16-6-3-4-7-18(16)28-2;6-5-1-3-7-4-2-5/h3-4,6-7,11,13-14H,5,8-9,12H2,1-2H3;5-6H,1-4H2
InChIKeyAYCWDRBYOUAIPA-UHFFFAOYSA-N
XLogP4.89
TPSA110.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;oxan-4-ol with MolForge

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Related Compounds

3-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile
CID 121286743
tert-butyl 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate
CID 121286762
2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid
CID 121286723
2-[7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[2,3-d]pyridazin-5-yl]ethanesulfonamide
CID 121449897
2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]ethanesulfonamide;oxane-4-thiol
CID 145320093
3-(1-hydroxy-2-methylpropan-2-yl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134570065
2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-propylacetamide
CID 145304401
2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxo-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid
CID 123798146
6-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;bis(7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-(2-oxopropyl)thieno[3,2-c]pyridin-4-one);3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-1-(2-methyl-3-oxobutan-2-yl)-8-(1,3-oxazol-2-yl)purine-2,6-dione
CID 158698682
ethane-1,2-diol;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propylacetamide
CID 145304187
3-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile
CID 121289023
methyl 2-[1-[2-[2-(2-methoxyphenyl)ethoxy]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetate
CID 137435743

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;oxan-4-ol?
The IUPAC name of 3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;oxan-4-ol (CID 144744437) is 3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;oxan-4-ol.
What is the SMILES notation for 3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;oxan-4-ol?
The canonical SMILES for 3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;oxan-4-ol is COc1ccccc1CCc1cn(CCC#N)c(=O)c2c(C)c(-c3ncco3)sc12.OC1CCOCC1.
What is the InChIKey of 3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;oxan-4-ol?
The InChIKey is AYCWDRBYOUAIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S.C5H10O2/c1-15-19-21(30-20(15)22-25-11-13-29-22)17(14-26(23(19)27)12-5-10-24)9-8-16-6-3-4-7-18(16)28-2;6-5-1-3-7-4-2-5/h3-4,6-7,11,13-14H,5,8-9,12H2,1-2H3;5-6H,1-4H2.
What are the key properties of 3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;oxan-4-ol?
3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;oxan-4-ol has a molecular weight of 521.64 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;oxan-4-ol is sourced from PubChem (CID 144744437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).