1-(3,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C22H17Cl2NO5S — CID 19120415

IUPAC1-(3,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1ccc2oc3c(c(=O)c2c1)C(c1ccc(Cl)c(Cl)c1)N(C1CCS(=O)(=O)C1)C3=O
InChIInChI=1S/C22H17Cl2NO5S/c1-11-2-5-17-14(8-11)20(26)18-19(12-3-4-15(23)16(24)9-12)25(22(27)21(18)30-17)13-6-7-31(28,29)10-13/h2-5,8-9,13,19H,6-7,10H2,1H3
InChIKeyCZMANHCURGVSTP-UHFFFAOYSA-N
MW478.35 g/mol
LogP4.14
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19120415) has the molecular formula C22H17Cl2NO5S and a molecular weight of 478.35 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID19120415
Molecular FormulaC22H17Cl2NO5S
Molecular Weight478.35 g/mol
Exact Mass477.02
IUPAC Name1-(3,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1ccc2oc3c(c(=O)c2c1)C(c1ccc(Cl)c(Cl)c1)N(C1CCS(=O)(=O)C1)C3=O
InChIInChI=1S/C22H17Cl2NO5S/c1-11-2-5-17-14(8-11)20(26)18-19(12-3-4-15(23)16(24)9-12)25(22(27)21(18)30-17)13-6-7-31(28,29)10-13/h2-5,8-9,13,19H,6-7,10H2,1H3
InChIKeyCZMANHCURGVSTP-UHFFFAOYSA-N
XLogP4.14
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120442
2-(1,1-dioxothiolan-3-yl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120462
1-(3-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120603
(1S)-1-(4-chlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40871257
methyl 4-[7-chloro-2-(1,1-dioxothiolan-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 19120491
2-(1,1-dioxothiolan-3-yl)-7-fluoro-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5113268
7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120471
1-(3,4-dichlorophenyl)-7-methyl-2-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857433
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
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-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120503
2-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120521

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 19120415) is 1-(3,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1ccc2oc3c(c(=O)c2c1)C(c1ccc(Cl)c(Cl)c1)N(C1CCS(=O)(=O)C1)C3=O.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is CZMANHCURGVSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO5S/c1-11-2-5-17-14(8-11)20(26)18-19(12-3-4-15(23)16(24)9-12)25(22(27)21(18)30-17)13-6-7-31(28,29)10-13/h2-5,8-9,13,19H,6-7,10H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 478.35 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19120415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).