methyl 4-[7-chloro-2-(1,1-dioxothiolan-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

C23H18ClNO7S — CID 19120491

IUPACmethyl 4-[7-chloro-2-(1,1-dioxothiolan-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H18ClNO7S/c1-31-23(28)13-4-2-12(3-5-13)19-18-20(26)16-10-14(24)6-7-17(16)32-21(18)22(27)25(19)15-8-9-33(29,30)11-15/h2-7,10,15,19H,8-9,11H2,1H3
InChIKeyWESVJNAOISBOOK-UHFFFAOYSA-N
MW487.92 g/mol
LogP2.97
Rot. Bonds3

About methyl 4-[7-chloro-2-(1,1-dioxothiolan-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

methyl 4-[7-chloro-2-(1,1-dioxothiolan-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (PubChem CID 19120491) has the molecular formula C23H18ClNO7S and a molecular weight of 487.92 g/mol. Its IUPAC name is methyl 4-[7-chloro-2-(1,1-dioxothiolan-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[7-chloro-2-(1,1-dioxothiolan-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
PubChem CID19120491
Molecular FormulaC23H18ClNO7S
Molecular Weight487.92 g/mol
Exact Mass487.05
IUPAC Namemethyl 4-[7-chloro-2-(1,1-dioxothiolan-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H18ClNO7S/c1-31-23(28)13-4-2-12(3-5-13)19-18-20(26)16-10-14(24)6-7-17(16)32-21(18)22(27)25(19)15-8-9-33(29,30)11-15/h2-7,10,15,19H,8-9,11H2,1H3
InChIKeyWESVJNAOISBOOK-UHFFFAOYSA-N
XLogP2.97
TPSA110.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[7-chloro-2-(1,1-dioxothiolan-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate 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

7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120482
7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120471
(1S)-1-(4-chlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40871257
methyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2045089
1-(3,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120415
7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120503
2-(1,1-dioxothiolan-3-yl)-7-fluoro-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5113268
1-(3-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120603
2-(1,1-dioxothiolan-3-yl)-1-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120586
methyl 4-[7-chloro-2-(3-chloro-4-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18853530
methyl 4-[7-chloro-2-[3-(dimethylamino)propyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2954744
methyl 4-[(1S)-7-chloro-2-(furan-2-ylmethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2037770

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-chloro-2-(1,1-dioxothiolan-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[7-chloro-2-(1,1-dioxothiolan-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (CID 19120491) is methyl 4-[7-chloro-2-(1,1-dioxothiolan-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[7-chloro-2-(1,1-dioxothiolan-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[7-chloro-2-(1,1-dioxothiolan-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is COC(=O)c1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of methyl 4-[7-chloro-2-(1,1-dioxothiolan-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The InChIKey is WESVJNAOISBOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO7S/c1-31-23(28)13-4-2-12(3-5-13)19-18-20(26)16-10-14(24)6-7-17(16)32-21(18)22(27)25(19)15-8-9-33(29,30)11-15/h2-7,10,15,19H,8-9,11H2,1H3.
What are the key properties of methyl 4-[7-chloro-2-(1,1-dioxothiolan-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
methyl 4-[7-chloro-2-(1,1-dioxothiolan-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate has a molecular weight of 487.92 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-chloro-2-(1,1-dioxothiolan-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is sourced from PubChem (CID 19120491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).