(1S)-1-(4-chlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C21H16ClNO5S — CID 40871257

IUPAC(1S)-1-(4-chlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Cl)cc2)N1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H16ClNO5S/c22-13-7-5-12(6-8-13)18-17-19(24)15-3-1-2-4-16(15)28-20(17)21(25)23(18)14-9-10-29(26,27)11-14/h1-8,14,18H,9-11H2/t14-,18-/m0/s1
InChIKeyTZFTZVLLLIMENR-KSSFIOAISA-N
MW429.88 g/mol
LogP3.18
Rot. Bonds2

About (1S)-1-(4-chlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-1-(4-chlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 40871257) has the molecular formula C21H16ClNO5S and a molecular weight of 429.88 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID40871257
Molecular FormulaC21H16ClNO5S
Molecular Weight429.88 g/mol
Exact Mass429.04
IUPAC Name(1S)-1-(4-chlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Cl)cc2)N1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H16ClNO5S/c22-13-7-5-12(6-8-13)18-17-19(24)15-3-1-2-4-16(15)28-20(17)21(25)23(18)14-9-10-29(26,27)11-14/h1-8,14,18H,9-11H2/t14-,18-/m0/s1
InChIKeyTZFTZVLLLIMENR-KSSFIOAISA-N
XLogP3.18
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-7-fluoro-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5113268
methyl 4-[7-chloro-2-(1,1-dioxothiolan-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 19120491
7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120482
1-(3,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120415
1-(3-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120603
(1R)-1-(3-butoxyphenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40872165
(1R)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40872167
(1S)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42387457
7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120471
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
1-(4-chlorophenyl)-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3786941
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 (1S)-1-(4-chlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 40871257) is (1S)-1-(4-chlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Cl)cc2)N1[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is TZFTZVLLLIMENR-KSSFIOAISA-N. The full InChI is InChI=1S/C21H16ClNO5S/c22-13-7-5-12(6-8-13)18-17-19(24)15-3-1-2-4-16(15)28-20(17)21(25)23(18)14-9-10-29(26,27)11-14/h1-8,14,18H,9-11H2/t14-,18-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-1-(4-chlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 429.88 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 40871257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).