2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl-trimethylazanium

C20H23ClN3OS+ — CID 27404

IUPAC2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl-trimethylazanium
SMILESCC(C[N+](C)(C)C)Sc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H23ClN3OS/c1-14(13-24(2,3)4)26-20-22-18-12-15(21)10-11-17(18)19(25)23(20)16-8-6-5-7-9-16/h5-12,14H,13H2,1-4H3/q+1
InChIKeyXDTNXUNPRDIXBX-UHFFFAOYSA-N
MW388.94 g/mol
LogP4.23
Rot. Bonds5

About 2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl-trimethylazanium

2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl-trimethylazanium (PubChem CID 27404) has the molecular formula C20H23ClN3OS+ and a molecular weight of 388.94 g/mol. Its IUPAC name is 2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl-trimethylazanium.

Molecular Properties

Compound Name2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl-trimethylazanium
PubChem CID27404
Molecular FormulaC20H23ClN3OS+
Molecular Weight388.94 g/mol
Exact Mass388.12
IUPAC Name2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl-trimethylazanium
SMILESCC(C[N+](C)(C)C)Sc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H23ClN3OS/c1-14(13-24(2,3)4)26-20-22-18-12-15(21)10-11-17(18)19(25)23(20)16-8-6-5-7-9-16/h5-12,14H,13H2,1-4H3/q+1
InChIKeyXDTNXUNPRDIXBX-UHFFFAOYSA-N
XLogP4.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl]azanium
CID 27432
N-(4-acetamidophenyl)-2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 2084367
(2R)-2-[7-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7907993
(2S)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7908293
N-(2,4-dichlorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 4282090
(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2669698
7-chloro-3-(4-chlorophenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 3500107
7-chloro-3-(3-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 8527823
N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23743281
N-carbamoyl-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 42980480
N-(4-acetamidophenyl)-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16541387
(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide
CID 2648054

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl-trimethylazanium?
The IUPAC name of 2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl-trimethylazanium (CID 27404) is 2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl-trimethylazanium.
What is the SMILES notation for 2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl-trimethylazanium?
The canonical SMILES for 2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl-trimethylazanium is CC(C[N+](C)(C)C)Sc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl-trimethylazanium?
The InChIKey is XDTNXUNPRDIXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN3OS/c1-14(13-24(2,3)4)26-20-22-18-12-15(21)10-11-17(18)19(25)23(20)16-8-6-5-7-9-16/h5-12,14H,13H2,1-4H3/q+1.
What are the key properties of 2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl-trimethylazanium?
2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl-trimethylazanium has a molecular weight of 388.94 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl-trimethylazanium is sourced from PubChem (CID 27404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).