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

C21H21ClFN3O3S — CID 42015219

IUPAC2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCOCCCn1c(SCC(=O)NCc2ccc(F)cc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H21ClFN3O3S/c1-29-10-2-9-26-20(28)17-8-5-15(22)11-18(17)25-21(26)30-13-19(27)24-12-14-3-6-16(23)7-4-14/h3-8,11H,2,9-10,12-13H2,1H3,(H,24,27)
InChIKeyCRDFUEZQMILTSI-UHFFFAOYSA-N
MW449.94 g/mol
LogP3.63
Rot. Bonds9

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

2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 42015219) has the molecular formula C21H21ClFN3O3S and a molecular weight of 449.94 g/mol. Its IUPAC name is 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID42015219
Molecular FormulaC21H21ClFN3O3S
Molecular Weight449.94 g/mol
Exact Mass449.10
IUPAC Name2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCOCCCn1c(SCC(=O)NCc2ccc(F)cc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H21ClFN3O3S/c1-29-10-2-9-26-20(28)17-8-5-15(22)11-18(17)25-21(26)30-13-19(27)24-12-14-3-6-16(23)7-4-14/h3-8,11H,2,9-10,12-13H2,1H3,(H,24,27)
InChIKeyCRDFUEZQMILTSI-UHFFFAOYSA-N
XLogP3.63
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2611271
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 40948197
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 2389146
N-(2-chloro-4,6-dimethylphenyl)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42015354
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2645284
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 42015620
7-chloro-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 2611223
N-[(4-fluorophenyl)methyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329634
N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2431044
7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 112775431
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2084922
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2488330

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (CID 42015219) is 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is COCCCn1c(SCC(=O)NCc2ccc(F)cc2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is CRDFUEZQMILTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3S/c1-29-10-2-9-26-20(28)17-8-5-15(22)11-18(17)25-21(26)30-13-19(27)24-12-14-3-6-16(23)7-4-14/h3-8,11H,2,9-10,12-13H2,1H3,(H,24,27).
What are the key properties of 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 449.94 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 42015219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).