7-bromo-2-[2-(diethylamino)ethyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C24H25BrN2O3S — CID 4705415

IUPAC7-bromo-2-[2-(diethylamino)ethyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCN(CC)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2C1c1ccc(SC)cc1
InChIInChI=1S/C24H25BrN2O3S/c1-4-26(5-2)12-13-27-21(15-6-9-17(31-3)10-7-15)20-22(28)18-14-16(25)8-11-19(18)30-23(20)24(27)29/h6-11,14,21H,4-5,12-13H2,1-3H3
InChIKeyAFKGNXVWFIKGDU-UHFFFAOYSA-N
MW501.45 g/mol
LogP5.16
Rot. Bonds7

About 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-2-[2-(diethylamino)ethyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4705415) has the molecular formula C24H25BrN2O3S and a molecular weight of 501.45 g/mol. Its IUPAC name is 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-2-[2-(diethylamino)ethyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4705415
Molecular FormulaC24H25BrN2O3S
Molecular Weight501.45 g/mol
Exact Mass500.08
IUPAC Name7-bromo-2-[2-(diethylamino)ethyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCN(CC)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2C1c1ccc(SC)cc1
InChIInChI=1S/C24H25BrN2O3S/c1-4-26(5-2)12-13-27-21(15-6-9-17(31-3)10-7-15)20-22(28)18-14-16(25)8-11-19(18)30-23(20)24(27)29/h6-11,14,21H,4-5,12-13H2,1-3H3
InChIKeyAFKGNXVWFIKGDU-UHFFFAOYSA-N
XLogP5.16
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.45
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-bromo-1-(4-bromophenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705371
7-bromo-2-[2-(diethylamino)ethyl]-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705410
(1R)-1-(4-bromophenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2008929
7-bromo-2-[2-(diethylamino)ethyl]-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705386
2-[2-(diethylamino)ethyl]-7-methyl-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705311
7-bromo-2-[2-(diethylamino)ethyl]-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3356486
7-bromo-2-[2-(diethylamino)ethyl]-1-(3-ethoxy-4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705380
7-bromo-2-[2-(diethylamino)ethyl]-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705375
7-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810722
7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705388
7-bromo-2-[2-(diethylamino)ethyl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705405
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2214464

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4705415) is 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCN(CC)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2C1c1ccc(SC)cc1.
What is the InChIKey of 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is AFKGNXVWFIKGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O3S/c1-4-26(5-2)12-13-27-21(15-6-9-17(31-3)10-7-15)20-22(28)18-14-16(25)8-11-19(18)30-23(20)24(27)29/h6-11,14,21H,4-5,12-13H2,1-3H3.
What are the key properties of 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-2-[2-(diethylamino)ethyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 501.45 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4705415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).