diethyl 4,5-dibenzoyl-7-sulfanylidenethieno[2,3-c]thiopyran-2,3-dicarboxylate

C27H20O6S3 — CID 11387087

IUPACdiethyl 4,5-dibenzoyl-7-sulfanylidenethieno[2,3-c]thiopyran-2,3-dicarboxylate
SMILESCCOC(=O)c1sc2c(=S)sc(C(=O)c3ccccc3)c(C(=O)c3ccccc3)c2c1C(=O)OCC
InChIInChI=1S/C27H20O6S3/c1-3-32-25(30)19-17-18(20(28)15-11-7-5-8-12-15)22(21(29)16-13-9-6-10-14-16)36-27(34)24(17)35-23(19)26(31)33-4-2/h5-14H,3-4H2,1-2H3
InChIKeyDLRSYKGGZXUEHJ-UHFFFAOYSA-N
MW536.65 g/mol
LogP6.51
Rot. Bonds8

About diethyl 4,5-dibenzoyl-7-sulfanylidenethieno[2,3-c]thiopyran-2,3-dicarboxylate

diethyl 4,5-dibenzoyl-7-sulfanylidenethieno[2,3-c]thiopyran-2,3-dicarboxylate (PubChem CID 11387087) has the molecular formula C27H20O6S3 and a molecular weight of 536.65 g/mol. Its IUPAC name is diethyl 4,5-dibenzoyl-7-sulfanylidenethieno[2,3-c]thiopyran-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4,5-dibenzoyl-7-sulfanylidenethieno[2,3-c]thiopyran-2,3-dicarboxylate
PubChem CID11387087
Molecular FormulaC27H20O6S3
Molecular Weight536.65 g/mol
Exact Mass536.04
IUPAC Namediethyl 4,5-dibenzoyl-7-sulfanylidenethieno[2,3-c]thiopyran-2,3-dicarboxylate
SMILESCCOC(=O)c1sc2c(=S)sc(C(=O)c3ccccc3)c(C(=O)c3ccccc3)c2c1C(=O)OCC
InChIInChI=1S/C27H20O6S3/c1-3-32-25(30)19-17-18(20(28)15-11-7-5-8-12-15)22(21(29)16-13-9-6-10-14-16)36-27(34)24(17)35-23(19)26(31)33-4-2/h5-14H,3-4H2,1-2H3
InChIKeyDLRSYKGGZXUEHJ-UHFFFAOYSA-N
XLogP6.51
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze diethyl 4,5-dibenzoyl-7-sulfanylidenethieno[2,3-c]thiopyran-2,3-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-amino-5-benzoyl-4-methylthiophene-3-carboxylate
CID 53364230
sodium 4-amino-5-benzoyl-3-ethoxycarbonylthiophene-2-thiolate
CID 42624946
ethyl 2-benzoyl-1-methoxy-6-methylthieno[2,3-b]indolizine-4-carboxylate
CID 14709016
ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate
CID 110194656
diethyl 4-(4-methoxybenzoyl)thiophene-2,3-dicarboxylate
CID 54753916
CID 158970570
CID 158970570
ethyl 2-benzoyl-3,4-dimethyl-6-phenylthieno[2,3-b]pyrrole-5-carboxylate
CID 11384135
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate
CID 7514914
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate
CID 64891834
ethyl 4-benzoyl-2-chloropyridine-3-carboxylate
CID 15850395

Frequently Asked Questions

What is the IUPAC name of diethyl 4,5-dibenzoyl-7-sulfanylidenethieno[2,3-c]thiopyran-2,3-dicarboxylate?
The IUPAC name of diethyl 4,5-dibenzoyl-7-sulfanylidenethieno[2,3-c]thiopyran-2,3-dicarboxylate (CID 11387087) is diethyl 4,5-dibenzoyl-7-sulfanylidenethieno[2,3-c]thiopyran-2,3-dicarboxylate.
What is the SMILES notation for diethyl 4,5-dibenzoyl-7-sulfanylidenethieno[2,3-c]thiopyran-2,3-dicarboxylate?
The canonical SMILES for diethyl 4,5-dibenzoyl-7-sulfanylidenethieno[2,3-c]thiopyran-2,3-dicarboxylate is CCOC(=O)c1sc2c(=S)sc(C(=O)c3ccccc3)c(C(=O)c3ccccc3)c2c1C(=O)OCC.
What is the InChIKey of diethyl 4,5-dibenzoyl-7-sulfanylidenethieno[2,3-c]thiopyran-2,3-dicarboxylate?
The InChIKey is DLRSYKGGZXUEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O6S3/c1-3-32-25(30)19-17-18(20(28)15-11-7-5-8-12-15)22(21(29)16-13-9-6-10-14-16)36-27(34)24(17)35-23(19)26(31)33-4-2/h5-14H,3-4H2,1-2H3.
What are the key properties of diethyl 4,5-dibenzoyl-7-sulfanylidenethieno[2,3-c]thiopyran-2,3-dicarboxylate?
diethyl 4,5-dibenzoyl-7-sulfanylidenethieno[2,3-c]thiopyran-2,3-dicarboxylate has a molecular weight of 536.65 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4,5-dibenzoyl-7-sulfanylidenethieno[2,3-c]thiopyran-2,3-dicarboxylate is sourced from PubChem (CID 11387087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).