7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine

C23H17N5OS — CID 11418452

IUPAC7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine
SMILESCn1ccc2c3c(N)nc(N)nc3cc(-c3cccc4c3Oc3ccccc3S4)c21
InChIInChI=1S/C23H17N5OS/c1-28-10-9-13-19-15(26-23(25)27-22(19)24)11-14(20(13)28)12-5-4-8-18-21(12)29-16-6-2-3-7-17(16)30-18/h2-11H,1H3,(H4,24,25,26,27)
InChIKeyFIEKUDNVFGQDJJ-UHFFFAOYSA-N
MW411.49 g/mol
LogP5.21
Rot. Bonds1

About 7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine

7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine (PubChem CID 11418452) has the molecular formula C23H17N5OS and a molecular weight of 411.49 g/mol. Its IUPAC name is 7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine.

Molecular Properties

Compound Name7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine
PubChem CID11418452
Molecular FormulaC23H17N5OS
Molecular Weight411.49 g/mol
Exact Mass411.12
IUPAC Name7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine
SMILESCn1ccc2c3c(N)nc(N)nc3cc(-c3cccc4c3Oc3ccccc3S4)c21
InChIInChI=1S/C23H17N5OS/c1-28-10-9-13-19-15(26-23(25)27-22(19)24)11-14(20(13)28)12-5-4-8-18-21(12)29-16-6-2-3-7-17(16)30-18/h2-11H,1H3,(H4,24,25,26,27)
InChIKeyFIEKUDNVFGQDJJ-UHFFFAOYSA-N
XLogP5.21
TPSA91.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.49
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine?
The IUPAC name of 7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine (CID 11418452) is 7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine.
What is the SMILES notation for 7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine?
The canonical SMILES for 7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine is Cn1ccc2c3c(N)nc(N)nc3cc(-c3cccc4c3Oc3ccccc3S4)c21.
What is the InChIKey of 7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine?
The InChIKey is FIEKUDNVFGQDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5OS/c1-28-10-9-13-19-15(26-23(25)27-22(19)24)11-14(20(13)28)12-5-4-8-18-21(12)29-16-6-2-3-7-17(16)30-18/h2-11H,1H3,(H4,24,25,26,27).
What are the key properties of 7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine?
7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine has a molecular weight of 411.49 g/mol, XLogP of 5.21, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine is sourced from PubChem (CID 11418452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).