3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile

C19H16BrN3O2S — CID 32864447

IUPAC3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
SMILESCOCCn1c(SCc2cccc(C#N)c2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C19H16BrN3O2S/c1-25-8-7-23-18(24)16-10-15(20)5-6-17(16)22-19(23)26-12-14-4-2-3-13(9-14)11-21/h2-6,9-10H,7-8,12H2,1H3
InChIKeyFFRZEFNJNVLPJQ-UHFFFAOYSA-N
MW430.33 g/mol
LogP3.97
Rot. Bonds6

About 3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile

3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 32864447) has the molecular formula C19H16BrN3O2S and a molecular weight of 430.33 g/mol. Its IUPAC name is 3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
PubChem CID32864447
Molecular FormulaC19H16BrN3O2S
Molecular Weight430.33 g/mol
Exact Mass429.01
IUPAC Name3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
SMILESCOCCn1c(SCc2cccc(C#N)c2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C19H16BrN3O2S/c1-25-8-7-23-18(24)16-10-15(20)5-6-17(16)22-19(23)26-12-14-4-2-3-13(9-14)11-21/h2-6,9-10H,7-8,12H2,1H3
InChIKeyFFRZEFNJNVLPJQ-UHFFFAOYSA-N
XLogP3.97
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile (CID 32864447) is 3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile is COCCn1c(SCc2cccc(C#N)c2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is FFRZEFNJNVLPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O2S/c1-25-8-7-23-18(24)16-10-15(20)5-6-17(16)22-19(23)26-12-14-4-2-3-13(9-14)11-21/h2-6,9-10H,7-8,12H2,1H3.
What are the key properties of 3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile?
3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 430.33 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 32864447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).