1-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

C25H18N2O3S — CID 90137677

IUPAC1-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(SCc3ccc4c(c3)C(=O)c3ccccc3C4=O)[nH]c1=O)CCCC2
InChIInChI=1S/C25H18N2O3S/c26-12-21-15-5-1-4-8-19(15)25(27-24(21)30)31-13-14-9-10-18-20(11-14)23(29)17-7-3-2-6-16(17)22(18)28/h2-3,6-7,9-11H,1,4-5,8,13H2,(H,27,30)
InChIKeyXFESICRFLADEOJ-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.19
Rot. Bonds3

About 1-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

1-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 90137677) has the molecular formula C25H18N2O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID90137677
Molecular FormulaC25H18N2O3S
Molecular Weight426.50 g/mol
Exact Mass426.10
IUPAC Name1-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(SCc3ccc4c(c3)C(=O)c3ccccc3C4=O)[nH]c1=O)CCCC2
InChIInChI=1S/C25H18N2O3S/c26-12-21-15-5-1-4-8-19(15)25(27-24(21)30)31-13-14-9-10-18-20(11-14)23(29)17-7-3-2-6-16(17)22(18)28/h2-3,6-7,9-11H,1,4-5,8,13H2,(H,27,30)
InChIKeyXFESICRFLADEOJ-UHFFFAOYSA-N
XLogP4.19
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 90137677) is 1-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is N#Cc1c2c(c(SCc3ccc4c(c3)C(=O)c3ccccc3C4=O)[nH]c1=O)CCCC2.
What is the InChIKey of 1-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is XFESICRFLADEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O3S/c26-12-21-15-5-1-4-8-19(15)25(27-24(21)30)31-13-14-9-10-18-20(11-14)23(29)17-7-3-2-6-16(17)22(18)28/h2-3,6-7,9-11H,1,4-5,8,13H2,(H,27,30).
What are the key properties of 1-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
1-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 426.50 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 90137677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).