7-chloro-1-(4-methylsulfanylphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C22H14ClN3O3S — CID 3784300

IUPAC7-chloro-1-(4-methylsulfanylphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ncccn2)cc1
InChIInChI=1S/C22H14ClN3O3S/c1-30-14-6-3-12(4-7-14)18-17-19(27)15-11-13(23)5-8-16(15)29-20(17)21(28)26(18)22-24-9-2-10-25-22/h2-11,18H,1H3
InChIKeyXFZFMFZLRHUMBR-UHFFFAOYSA-N
MW435.89 g/mol
LogP4.71
Rot. Bonds3

About 7-chloro-1-(4-methylsulfanylphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-1-(4-methylsulfanylphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 3784300) has the molecular formula C22H14ClN3O3S and a molecular weight of 435.89 g/mol. Its IUPAC name is 7-chloro-1-(4-methylsulfanylphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-chloro-1-(4-methylsulfanylphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID3784300
Molecular FormulaC22H14ClN3O3S
Molecular Weight435.89 g/mol
Exact Mass435.04
IUPAC Name7-chloro-1-(4-methylsulfanylphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ncccn2)cc1
InChIInChI=1S/C22H14ClN3O3S/c1-30-14-6-3-12(4-7-14)18-17-19(27)15-11-13(23)5-8-16(15)29-20(17)21(28)26(18)22-24-9-2-10-25-22/h2-11,18H,1H3
InChIKeyXFZFMFZLRHUMBR-UHFFFAOYSA-N
XLogP4.71
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-chloro-1-(4-methylphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3876919
1-(4-tert-butylphenyl)-7-chloro-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3662182
1-(3-chlorophenyl)-7-fluoro-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4035616
2-benzyl-7-chloro-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810217
7-chloro-1-(3-phenoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3931970
1-(4-chlorophenyl)-7-fluoro-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708858
(1S)-7-chloro-1-(4-chlorophenyl)-2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 34318341
7-chloro-1-(4-nitrophenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3593868
ethyl 4-[7-chloro-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853929
1-(4-fluorophenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4212829
1-(3,4-dichlorophenyl)-6,7-dimethyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3782168
7-chloro-2-(3-chlorophenyl)-1-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853062

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(4-methylsulfanylphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-chloro-1-(4-methylsulfanylphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 3784300) is 7-chloro-1-(4-methylsulfanylphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-chloro-1-(4-methylsulfanylphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-chloro-1-(4-methylsulfanylphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CSc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ncccn2)cc1.
What is the InChIKey of 7-chloro-1-(4-methylsulfanylphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is XFZFMFZLRHUMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O3S/c1-30-14-6-3-12(4-7-14)18-17-19(27)15-11-13(23)5-8-16(15)29-20(17)21(28)26(18)22-24-9-2-10-25-22/h2-11,18H,1H3.
What are the key properties of 7-chloro-1-(4-methylsulfanylphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-chloro-1-(4-methylsulfanylphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 435.89 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(4-methylsulfanylphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 3784300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).