2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N,N-diethylacetamide

C20H28ClN3O3S — CID 55309371

IUPAC2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCCOC(C)C
InChIInChI=1S/C20H28ClN3O3S/c1-5-23(6-2)18(25)13-28-20-22-17-12-15(21)8-9-16(17)19(26)24(20)10-7-11-27-14(3)4/h8-9,12,14H,5-7,10-11,13H2,1-4H3
InChIKeyOLRRDKSIGAYJRB-UHFFFAOYSA-N
MW425.98 g/mol
LogP3.83
Rot. Bonds10

About 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N,N-diethylacetamide

2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N,N-diethylacetamide (PubChem CID 55309371) has the molecular formula C20H28ClN3O3S and a molecular weight of 425.98 g/mol. Its IUPAC name is 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N,N-diethylacetamide
PubChem CID55309371
Molecular FormulaC20H28ClN3O3S
Molecular Weight425.98 g/mol
Exact Mass425.15
IUPAC Name2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCCOC(C)C
InChIInChI=1S/C20H28ClN3O3S/c1-5-23(6-2)18(25)13-28-20-22-17-12-15(21)8-9-16(17)19(26)24(20)10-7-11-27-14(3)4/h8-9,12,14H,5-7,10-11,13H2,1-4H3
InChIKeyOLRRDKSIGAYJRB-UHFFFAOYSA-N
XLogP3.83
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.98
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 40948239
2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 112777902
N-tert-butyl-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 2491173
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 2491185
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 40948197
7-chloro-3-(3-propan-2-yloxypropyl)-2-prop-2-enylsulfanylquinazolin-4-one
CID 112776366
N-(3-chloro-2-methylphenyl)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 31225106
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 40948196
7-chloro-3-(3-propan-2-yloxypropyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 52557811
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexyl-N-ethylacetamide
CID 55311914
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide
CID 55524048
(2S)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 25482344

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N,N-diethylacetamide (CID 55309371) is 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCCOC(C)C.
What is the InChIKey of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N,N-diethylacetamide?
The InChIKey is OLRRDKSIGAYJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O3S/c1-5-23(6-2)18(25)13-28-20-22-17-12-15(21)8-9-16(17)19(26)24(20)10-7-11-27-14(3)4/h8-9,12,14H,5-7,10-11,13H2,1-4H3.
What are the key properties of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N,N-diethylacetamide?
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N,N-diethylacetamide has a molecular weight of 425.98 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N,N-diethylacetamide is sourced from PubChem (CID 55309371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).