2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide

C23H21N3O3S — CID 2085531

IUPAC2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCc1cccc(C)c1-n1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O
InChIInChI=1S/C23H21N3O3S/c1-15-7-5-8-16(2)21(15)26-22(28)18-10-3-4-11-19(18)25-23(26)30-14-20(27)24-13-17-9-6-12-29-17/h3-12H,13-14H2,1-2H3,(H,24,27)
InChIKeyNPJAOJPQUQPHJV-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.00
Rot. Bonds6

About 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide

2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (PubChem CID 2085531) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
PubChem CID2085531
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCc1cccc(C)c1-n1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O
InChIInChI=1S/C23H21N3O3S/c1-15-7-5-8-16(2)21(15)26-22(28)18-10-3-4-11-19(18)25-23(26)30-14-20(27)24-13-17-9-6-12-29-17/h3-12H,13-14H2,1-2H3,(H,24,27)
InChIKeyNPJAOJPQUQPHJV-UHFFFAOYSA-N
XLogP4.00
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (CID 2085531) is 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is Cc1cccc(C)c1-n1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O.
What is the InChIKey of 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The InChIKey is NPJAOJPQUQPHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-15-7-5-8-16(2)21(15)26-22(28)18-10-3-4-11-19(18)25-23(26)30-14-20(27)24-13-17-9-6-12-29-17/h3-12H,13-14H2,1-2H3,(H,24,27).
What are the key properties of 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide has a molecular weight of 419.51 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 2085531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).