1-[4-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenyl]ethanol

C18H17N3O3S — CID 59344966

IUPAC1-[4-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenyl]ethanol
SMILESCC(O)c1ccc(Nc2ncnc3ccc4c(c23)CCS4(=O)=O)cc1
InChIInChI=1S/C18H17N3O3S/c1-11(22)12-2-4-13(5-3-12)21-18-17-14-8-9-25(23,24)16(14)7-6-15(17)19-10-20-18/h2-7,10-11,22H,8-9H2,1H3,(H,19,20,21)
InChIKeyXZBSUBMSRDUXAA-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.76
Rot. Bonds3

About 1-[4-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenyl]ethanol

1-[4-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenyl]ethanol (PubChem CID 59344966) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 1-[4-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[4-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenyl]ethanol
PubChem CID59344966
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name1-[4-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenyl]ethanol
SMILESCC(O)c1ccc(Nc2ncnc3ccc4c(c23)CCS4(=O)=O)cc1
InChIInChI=1S/C18H17N3O3S/c1-11(22)12-2-4-13(5-3-12)21-18-17-14-8-9-25(23,24)16(14)7-6-15(17)19-10-20-18/h2-7,10-11,22H,8-9H2,1H3,(H,19,20,21)
InChIKeyXZBSUBMSRDUXAA-UHFFFAOYSA-N
XLogP2.76
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenyl]ethanol?
The IUPAC name of 1-[4-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenyl]ethanol (CID 59344966) is 1-[4-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenyl]ethanol.
What is the SMILES notation for 1-[4-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenyl]ethanol?
The canonical SMILES for 1-[4-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenyl]ethanol is CC(O)c1ccc(Nc2ncnc3ccc4c(c23)CCS4(=O)=O)cc1.
What is the InChIKey of 1-[4-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenyl]ethanol?
The InChIKey is XZBSUBMSRDUXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-11(22)12-2-4-13(5-3-12)21-18-17-14-8-9-25(23,24)16(14)7-6-15(17)19-10-20-18/h2-7,10-11,22H,8-9H2,1H3,(H,19,20,21).
What are the key properties of 1-[4-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenyl]ethanol?
1-[4-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenyl]ethanol has a molecular weight of 355.42 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-yl)amino]phenyl]ethanol is sourced from PubChem (CID 59344966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).