3,4-dimethoxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]indeno[1,2-c]isoquinoline-5,11-dione

C23H18N2O4S — CID 127253763

IUPAC3,4-dimethoxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]indeno[1,2-c]isoquinoline-5,11-dione
SMILESCOc1ccc2c3c(n(Cc4csc(C)n4)c(=O)c2c1OC)-c1ccccc1C3=O
InChIInChI=1S/C23H18N2O4S/c1-12-24-13(11-30-12)10-25-20-14-6-4-5-7-15(14)21(26)18(20)16-8-9-17(28-2)22(29-3)19(16)23(25)27/h4-9,11H,10H2,1-3H3
InChIKeyTVNRALOXKWYLSG-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.04
Rot. Bonds4

About 3,4-dimethoxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]indeno[1,2-c]isoquinoline-5,11-dione

3,4-dimethoxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]indeno[1,2-c]isoquinoline-5,11-dione (PubChem CID 127253763) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is 3,4-dimethoxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]indeno[1,2-c]isoquinoline-5,11-dione.

Molecular Properties

Compound Name3,4-dimethoxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]indeno[1,2-c]isoquinoline-5,11-dione
PubChem CID127253763
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Name3,4-dimethoxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]indeno[1,2-c]isoquinoline-5,11-dione
SMILESCOc1ccc2c3c(n(Cc4csc(C)n4)c(=O)c2c1OC)-c1ccccc1C3=O
InChIInChI=1S/C23H18N2O4S/c1-12-24-13(11-30-12)10-25-20-14-6-4-5-7-15(14)21(26)18(20)16-8-9-17(28-2)22(29-3)19(16)23(25)27/h4-9,11H,10H2,1-3H3
InChIKeyTVNRALOXKWYLSG-UHFFFAOYSA-N
XLogP4.04
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]indeno[1,2-c]isoquinoline-5,11-dione?
The IUPAC name of 3,4-dimethoxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]indeno[1,2-c]isoquinoline-5,11-dione (CID 127253763) is 3,4-dimethoxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]indeno[1,2-c]isoquinoline-5,11-dione.
What is the SMILES notation for 3,4-dimethoxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]indeno[1,2-c]isoquinoline-5,11-dione?
The canonical SMILES for 3,4-dimethoxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]indeno[1,2-c]isoquinoline-5,11-dione is COc1ccc2c3c(n(Cc4csc(C)n4)c(=O)c2c1OC)-c1ccccc1C3=O.
What is the InChIKey of 3,4-dimethoxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]indeno[1,2-c]isoquinoline-5,11-dione?
The InChIKey is TVNRALOXKWYLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-12-24-13(11-30-12)10-25-20-14-6-4-5-7-15(14)21(26)18(20)16-8-9-17(28-2)22(29-3)19(16)23(25)27/h4-9,11H,10H2,1-3H3.
What are the key properties of 3,4-dimethoxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]indeno[1,2-c]isoquinoline-5,11-dione?
3,4-dimethoxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]indeno[1,2-c]isoquinoline-5,11-dione has a molecular weight of 418.47 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]indeno[1,2-c]isoquinoline-5,11-dione is sourced from PubChem (CID 127253763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).