(1S)-2-(furan-2-ylmethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H21NO4S — CID 40776039

IUPAC(1S)-2-(furan-2-ylmethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C25H21NO4S/c1-14-11-15(2)20-19(12-14)30-24-21(23(20)27)22(16-6-8-18(31-3)9-7-16)26(25(24)28)13-17-5-4-10-29-17/h4-12,22H,13H2,1-3H3/t22-/m0/s1
InChIKeyIKORWCQXIZAGAD-QFIPXVFZSA-N
MW431.51 g/mol
LogP5.47
Rot. Bonds4

About (1S)-2-(furan-2-ylmethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-2-(furan-2-ylmethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 40776039) has the molecular formula C25H21NO4S and a molecular weight of 431.51 g/mol. Its IUPAC name is (1S)-2-(furan-2-ylmethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-2-(furan-2-ylmethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID40776039
Molecular FormulaC25H21NO4S
Molecular Weight431.51 g/mol
Exact Mass431.12
IUPAC Name(1S)-2-(furan-2-ylmethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C25H21NO4S/c1-14-11-15(2)20-19(12-14)30-24-21(23(20)27)22(16-6-8-18(31-3)9-7-16)26(25(24)28)13-17-5-4-10-29-17/h4-12,22H,13H2,1-3H3/t22-/m0/s1
InChIKeyIKORWCQXIZAGAD-QFIPXVFZSA-N
XLogP5.47
TPSA63.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-2-(furan-2-ylmethyl)-7-methyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2001195
(1S)-2-(2-hydroxyethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40638926
2-(furan-2-ylmethyl)-6,8-dimethyl-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108864
(1S)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42278323
(1R)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316827
1-(4-fluorophenyl)-2-(furan-2-ylmethyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3723305
(1S)-6,8-dimethyl-1-(4-methylphenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40638894
1-(4-bromophenyl)-6,8-dimethyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18890683
1-(4-chlorophenyl)-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4223731
(1R)-1-(4-chlorophenyl)-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2030987
(1R)-7-chloro-2-(furan-2-ylmethyl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27308706
1-(4-tert-butylphenyl)-2-[(4-fluorophenyl)methyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18890755

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(furan-2-ylmethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-2-(furan-2-ylmethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 40776039) is (1S)-2-(furan-2-ylmethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-2-(furan-2-ylmethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-2-(furan-2-ylmethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CSc1ccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2Cc2ccco2)cc1.
What is the InChIKey of (1S)-2-(furan-2-ylmethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is IKORWCQXIZAGAD-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21NO4S/c1-14-11-15(2)20-19(12-14)30-24-21(23(20)27)22(16-6-8-18(31-3)9-7-16)26(25(24)28)13-17-5-4-10-29-17/h4-12,22H,13H2,1-3H3/t22-/m0/s1.
What are the key properties of (1S)-2-(furan-2-ylmethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-2-(furan-2-ylmethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 431.51 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(furan-2-ylmethyl)-6,8-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 40776039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).