N-(2-fluorophenyl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide

C16H16FN3O2S — CID 78457876

IUPACN-(2-fluorophenyl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide
SMILESO=C1N=C2CCCCC2C(SCC(=O)Nc2ccccc2F)=N1
InChIInChI=1S/C16H16FN3O2S/c17-11-6-2-4-8-13(11)18-14(21)9-23-15-10-5-1-3-7-12(10)19-16(22)20-15/h2,4,6,8,10H,1,3,5,7,9H2,(H,18,21)
InChIKeyHZEGFLDGLRLKCT-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.66
Rot. Bonds3

About N-(2-fluorophenyl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide

N-(2-fluorophenyl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide (PubChem CID 78457876) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide
PubChem CID78457876
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC NameN-(2-fluorophenyl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide
SMILESO=C1N=C2CCCCC2C(SCC(=O)Nc2ccccc2F)=N1
InChIInChI=1S/C16H16FN3O2S/c17-11-6-2-4-8-13(11)18-14(21)9-23-15-10-5-1-3-7-12(10)19-16(22)20-15/h2,4,6,8,10H,1,3,5,7,9H2,(H,18,21)
InChIKeyHZEGFLDGLRLKCT-UHFFFAOYSA-N
XLogP3.66
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide (CID 78457876) is N-(2-fluorophenyl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide is O=C1N=C2CCCCC2C(SCC(=O)Nc2ccccc2F)=N1.
What is the InChIKey of N-(2-fluorophenyl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide?
The InChIKey is HZEGFLDGLRLKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2S/c17-11-6-2-4-8-13(11)18-14(21)9-23-15-10-5-1-3-7-12(10)19-16(22)20-15/h2,4,6,8,10H,1,3,5,7,9H2,(H,18,21).
What are the key properties of N-(2-fluorophenyl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide?
N-(2-fluorophenyl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide has a molecular weight of 333.39 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[(2-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 78457876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).