diethyl 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)benzene-1,2-dicarboxylate

C23H26O4S — CID 19834236

IUPACdiethyl 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)benzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cccc(-c2ccc3c(c2)C(C)(C)CCS3)c1C(=O)OCC
InChIInChI=1S/C23H26O4S/c1-5-26-21(24)17-9-7-8-16(20(17)22(25)27-6-2)15-10-11-19-18(14-15)23(3,4)12-13-28-19/h7-11,14H,5-6,12-13H2,1-4H3
InChIKeyLQFXYSDQSGQKSE-UHFFFAOYSA-N
MW398.52 g/mol
LogP5.48
Rot. Bonds5

About diethyl 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)benzene-1,2-dicarboxylate

diethyl 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)benzene-1,2-dicarboxylate (PubChem CID 19834236) has the molecular formula C23H26O4S and a molecular weight of 398.52 g/mol. Its IUPAC name is diethyl 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)benzene-1,2-dicarboxylate
PubChem CID19834236
Molecular FormulaC23H26O4S
Molecular Weight398.52 g/mol
Exact Mass398.16
IUPAC Namediethyl 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)benzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cccc(-c2ccc3c(c2)C(C)(C)CCS3)c1C(=O)OCC
InChIInChI=1S/C23H26O4S/c1-5-26-21(24)17-9-7-8-16(20(17)22(25)27-6-2)15-10-11-19-18(14-15)23(3,4)12-13-28-19/h7-11,14H,5-6,12-13H2,1-4H3
InChIKeyLQFXYSDQSGQKSE-UHFFFAOYSA-N
XLogP5.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze diethyl 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)benzene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-4-ethynylpyridine-3-carboxylate
CID 87839831
ethyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzoate
CID 18357939
2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)terephthalic acid
CID 19834242
ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]furan-2-carboxylate
CID 15229191
6-ethyl-4,4-dimethyl-2,3-dihydrothiochromene
CID 129069986
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
ethyl 3-amino-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 145364694
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
ethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate
CID 130417687
ethane;ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate
CID 145364677
3-(3-tert-butylphenyl)-2-ethoxycarbonylbenzoic acid
CID 91137704
benzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 66870691

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)benzene-1,2-dicarboxylate?
The IUPAC name of diethyl 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)benzene-1,2-dicarboxylate (CID 19834236) is diethyl 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)benzene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)benzene-1,2-dicarboxylate?
The canonical SMILES for diethyl 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)benzene-1,2-dicarboxylate is CCOC(=O)c1cccc(-c2ccc3c(c2)C(C)(C)CCS3)c1C(=O)OCC.
What is the InChIKey of diethyl 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)benzene-1,2-dicarboxylate?
The InChIKey is LQFXYSDQSGQKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4S/c1-5-26-21(24)17-9-7-8-16(20(17)22(25)27-6-2)15-10-11-19-18(14-15)23(3,4)12-13-28-19/h7-11,14H,5-6,12-13H2,1-4H3.
What are the key properties of diethyl 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)benzene-1,2-dicarboxylate?
diethyl 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)benzene-1,2-dicarboxylate has a molecular weight of 398.52 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)benzene-1,2-dicarboxylate is sourced from PubChem (CID 19834236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).