2,4-bis(methylsulfanyl)-7-phenyl-5,9-dihydropyrrolo[3,4-g]quinazoline-6,8-dione

C18H15N3O2S2 — CID 101483799

IUPAC2,4-bis(methylsulfanyl)-7-phenyl-5,9-dihydropyrrolo[3,4-g]quinazoline-6,8-dione
SMILESCSc1nc2c(c(SC)n1)CC1=C(C2)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C18H15N3O2S2/c1-24-15-13-8-11-12(9-14(13)19-18(20-15)25-2)17(23)21(16(11)22)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyKJSDEFVEMYDYGU-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.89
Rot. Bonds3

About 2,4-bis(methylsulfanyl)-7-phenyl-5,9-dihydropyrrolo[3,4-g]quinazoline-6,8-dione

2,4-bis(methylsulfanyl)-7-phenyl-5,9-dihydropyrrolo[3,4-g]quinazoline-6,8-dione (PubChem CID 101483799) has the molecular formula C18H15N3O2S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2,4-bis(methylsulfanyl)-7-phenyl-5,9-dihydropyrrolo[3,4-g]quinazoline-6,8-dione.

Molecular Properties

Compound Name2,4-bis(methylsulfanyl)-7-phenyl-5,9-dihydropyrrolo[3,4-g]quinazoline-6,8-dione
PubChem CID101483799
Molecular FormulaC18H15N3O2S2
Molecular Weight369.47 g/mol
Exact Mass369.06
IUPAC Name2,4-bis(methylsulfanyl)-7-phenyl-5,9-dihydropyrrolo[3,4-g]quinazoline-6,8-dione
SMILESCSc1nc2c(c(SC)n1)CC1=C(C2)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C18H15N3O2S2/c1-24-15-13-8-11-12(9-14(13)19-18(20-15)25-2)17(23)21(16(11)22)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyKJSDEFVEMYDYGU-UHFFFAOYSA-N
XLogP2.89
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(methylsulfanyl)-7-phenyl-5,9-dihydropyrrolo[3,4-g]quinazoline-6,8-dione?
The IUPAC name of 2,4-bis(methylsulfanyl)-7-phenyl-5,9-dihydropyrrolo[3,4-g]quinazoline-6,8-dione (CID 101483799) is 2,4-bis(methylsulfanyl)-7-phenyl-5,9-dihydropyrrolo[3,4-g]quinazoline-6,8-dione.
What is the SMILES notation for 2,4-bis(methylsulfanyl)-7-phenyl-5,9-dihydropyrrolo[3,4-g]quinazoline-6,8-dione?
The canonical SMILES for 2,4-bis(methylsulfanyl)-7-phenyl-5,9-dihydropyrrolo[3,4-g]quinazoline-6,8-dione is CSc1nc2c(c(SC)n1)CC1=C(C2)C(=O)N(c2ccccc2)C1=O.
What is the InChIKey of 2,4-bis(methylsulfanyl)-7-phenyl-5,9-dihydropyrrolo[3,4-g]quinazoline-6,8-dione?
The InChIKey is KJSDEFVEMYDYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S2/c1-24-15-13-8-11-12(9-14(13)19-18(20-15)25-2)17(23)21(16(11)22)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3.
What are the key properties of 2,4-bis(methylsulfanyl)-7-phenyl-5,9-dihydropyrrolo[3,4-g]quinazoline-6,8-dione?
2,4-bis(methylsulfanyl)-7-phenyl-5,9-dihydropyrrolo[3,4-g]quinazoline-6,8-dione has a molecular weight of 369.47 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(methylsulfanyl)-7-phenyl-5,9-dihydropyrrolo[3,4-g]quinazoline-6,8-dione is sourced from PubChem (CID 101483799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).