ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate

C24H24N2O4S — CID 140927283

IUPACethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1ccc2cncc(C3=CC=C(C#N)C4OCCOC34)c2c1
InChIInChI=1S/C24H24N2O4S/c1-4-28-23(27)24(2,3)31-17-7-5-16-13-26-14-20(19(16)11-17)18-8-6-15(12-25)21-22(18)30-10-9-29-21/h5-8,11,13-14,21-22H,4,9-10H2,1-3H3
InChIKeyYXRMSPBVIZXERW-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.30
Rot. Bonds5

About ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate

ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate (PubChem CID 140927283) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate
PubChem CID140927283
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Nameethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1ccc2cncc(C3=CC=C(C#N)C4OCCOC34)c2c1
InChIInChI=1S/C24H24N2O4S/c1-4-28-23(27)24(2,3)31-17-7-5-16-13-26-14-20(19(16)11-17)18-8-6-15(12-25)21-22(18)30-10-9-29-21/h5-8,11,13-14,21-22H,4,9-10H2,1-3H3
InChIKeyYXRMSPBVIZXERW-UHFFFAOYSA-N
XLogP4.30
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate with MolForge

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Related Compounds

2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;ethyl 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate
CID 159967750
ethyl 2-(3,4-difluorophenyl)sulfanyl-2-methylpropanoate
CID 116853899
ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 68832027
methyl 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoate
CID 122582211
2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfanylphenyl]acetic acid
CID 82365864
ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate
CID 143618447
ethyl 2-methyl-2-(1H-pyrrol-3-ylsulfanyl)propanoate
CID 116853901
ethyl 2-(4-cyanophenyl)-2-methyl-3-pyridin-3-ylpropanoate
CID 117048352
ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate
CID 117048143
ethyl 3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2-methylpropanoate
CID 122582158
ethyl 2-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoate
CID 3055451
ethyl 2-[[3-[(4-ethylnaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoate
CID 139483221

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate (CID 140927283) is ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate is CCOC(=O)C(C)(C)Sc1ccc2cncc(C3=CC=C(C#N)C4OCCOC34)c2c1.
What is the InChIKey of ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate?
The InChIKey is YXRMSPBVIZXERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-4-28-23(27)24(2,3)31-17-7-5-16-13-26-14-20(19(16)11-17)18-8-6-15(12-25)21-22(18)30-10-9-29-21/h5-8,11,13-14,21-22H,4,9-10H2,1-3H3.
What are the key properties of ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate?
ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate has a molecular weight of 436.53 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 140927283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).