2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

C22H22ClN3O4S — CID 4826787

IUPAC2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C22H22ClN3O4S/c1-29-19-9-8-14(11-17(19)23)26-21(28)16-6-2-3-7-18(16)25-22(26)31-13-20(27)24-12-15-5-4-10-30-15/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3,(H,24,27)
InChIKeyNQOWJMOAYBZIER-UHFFFAOYSA-N
MW459.96 g/mol
LogP3.43
Rot. Bonds7

About 2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 4826787) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
PubChem CID4826787
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC Name2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C22H22ClN3O4S/c1-29-19-9-8-14(11-17(19)23)26-21(28)16-6-2-3-7-18(16)25-22(26)31-13-20(27)24-12-15-5-4-10-30-15/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3,(H,24,27)
InChIKeyNQOWJMOAYBZIER-UHFFFAOYSA-N
XLogP3.43
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (CID 4826787) is 2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is COc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3ccccc3c2=O)cc1Cl.
What is the InChIKey of 2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is NQOWJMOAYBZIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-29-19-9-8-14(11-17(19)23)26-21(28)16-6-2-3-7-18(16)25-22(26)31-13-20(27)24-12-15-5-4-10-30-15/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3,(H,24,27).
What are the key properties of 2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 459.96 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 4826787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).