2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

C21H22ClN3O4S — CID 2389146

IUPAC2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOCCCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H22ClN3O4S/c1-28-11-3-10-25-20(27)17-9-4-14(22)12-18(17)24-21(25)30-13-19(26)23-15-5-7-16(29-2)8-6-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,26)
InChIKeyZYNMAOVZPWAUCN-UHFFFAOYSA-N
MW447.94 g/mol
LogP3.83
Rot. Bonds9

About 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 2389146) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID2389146
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOCCCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H22ClN3O4S/c1-28-11-3-10-25-20(27)17-9-4-14(22)12-18(17)24-21(25)30-13-19(26)23-15-5-7-16(29-2)8-6-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,26)
InChIKeyZYNMAOVZPWAUCN-UHFFFAOYSA-N
XLogP3.83
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 16504959
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 42015620
N-(2-chloro-4,6-dimethylphenyl)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42015354
N-(3,4-dichlorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41059574
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4,6-dimethoxypyrimidin-2-yl)acetamide
CID 24577051
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide
CID 27270394
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 42015219
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 4004323
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide
CID 2611294
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
CID 46638772
4-[[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]benzamide
CID 2488439
N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7803428

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 2389146) is 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is COCCCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is ZYNMAOVZPWAUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-28-11-3-10-25-20(27)17-9-4-14(22)12-18(17)24-21(25)30-13-19(26)23-15-5-7-16(29-2)8-6-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,26).
What are the key properties of 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 447.94 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 2389146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).