3-(7-fluoro-4H-quinazolin-3-yl)-5-sulfanyl-1H-pyrrol-2-ol

C12H10FN3OS — CID 90893073

IUPAC3-(7-fluoro-4H-quinazolin-3-yl)-5-sulfanyl-1H-pyrrol-2-ol
SMILESOc1[nH]c(S)cc1N1C=Nc2cc(F)ccc2C1
InChIInChI=1S/C12H10FN3OS/c13-8-2-1-7-5-16(6-14-9(7)3-8)10-4-11(18)15-12(10)17/h1-4,6,15,17-18H,5H2
InChIKeyVSEDCTNUSSEKSX-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.83
Rot. Bonds1

About 3-(7-fluoro-4H-quinazolin-3-yl)-5-sulfanyl-1H-pyrrol-2-ol

3-(7-fluoro-4H-quinazolin-3-yl)-5-sulfanyl-1H-pyrrol-2-ol (PubChem CID 90893073) has the molecular formula C12H10FN3OS and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-(7-fluoro-4H-quinazolin-3-yl)-5-sulfanyl-1H-pyrrol-2-ol.

Molecular Properties

Compound Name3-(7-fluoro-4H-quinazolin-3-yl)-5-sulfanyl-1H-pyrrol-2-ol
PubChem CID90893073
Molecular FormulaC12H10FN3OS
Molecular Weight263.30 g/mol
Exact Mass263.05
IUPAC Name3-(7-fluoro-4H-quinazolin-3-yl)-5-sulfanyl-1H-pyrrol-2-ol
SMILESOc1[nH]c(S)cc1N1C=Nc2cc(F)ccc2C1
InChIInChI=1S/C12H10FN3OS/c13-8-2-1-7-5-16(6-14-9(7)3-8)10-4-11(18)15-12(10)17/h1-4,6,15,17-18H,5H2
InChIKeyVSEDCTNUSSEKSX-UHFFFAOYSA-N
XLogP2.83
TPSA51.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-4H-quinazolin-3-yl)-5-sulfanyl-1H-pyrrol-2-ol?
The IUPAC name of 3-(7-fluoro-4H-quinazolin-3-yl)-5-sulfanyl-1H-pyrrol-2-ol (CID 90893073) is 3-(7-fluoro-4H-quinazolin-3-yl)-5-sulfanyl-1H-pyrrol-2-ol.
What is the SMILES notation for 3-(7-fluoro-4H-quinazolin-3-yl)-5-sulfanyl-1H-pyrrol-2-ol?
The canonical SMILES for 3-(7-fluoro-4H-quinazolin-3-yl)-5-sulfanyl-1H-pyrrol-2-ol is Oc1[nH]c(S)cc1N1C=Nc2cc(F)ccc2C1.
What is the InChIKey of 3-(7-fluoro-4H-quinazolin-3-yl)-5-sulfanyl-1H-pyrrol-2-ol?
The InChIKey is VSEDCTNUSSEKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3OS/c13-8-2-1-7-5-16(6-14-9(7)3-8)10-4-11(18)15-12(10)17/h1-4,6,15,17-18H,5H2.
What are the key properties of 3-(7-fluoro-4H-quinazolin-3-yl)-5-sulfanyl-1H-pyrrol-2-ol?
3-(7-fluoro-4H-quinazolin-3-yl)-5-sulfanyl-1H-pyrrol-2-ol has a molecular weight of 263.30 g/mol, XLogP of 2.83, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-4H-quinazolin-3-yl)-5-sulfanyl-1H-pyrrol-2-ol is sourced from PubChem (CID 90893073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).