2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one

C20H21ClN2O2S — CID 55357472

IUPAC2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one
SMILESCCOCCCn1c(SCc2ccccc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H21ClN2O2S/c1-2-25-12-6-11-23-19(24)17-10-9-16(21)13-18(17)22-20(23)26-14-15-7-4-3-5-8-15/h3-5,7-10,13H,2,6,11-12,14H2,1H3
InChIKeyPEJRTFJOGRKPSF-UHFFFAOYSA-N
MW388.92 g/mol
LogP4.77
Rot. Bonds8

About 2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one

2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one (PubChem CID 55357472) has the molecular formula C20H21ClN2O2S and a molecular weight of 388.92 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one
PubChem CID55357472
Molecular FormulaC20H21ClN2O2S
Molecular Weight388.92 g/mol
Exact Mass388.10
IUPAC Name2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one
SMILESCCOCCCn1c(SCc2ccccc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H21ClN2O2S/c1-2-25-12-6-11-23-19(24)17-10-9-16(21)13-18(17)22-20(23)26-14-15-7-4-3-5-8-15/h3-5,7-10,13H,2,6,11-12,14H2,1H3
InChIKeyPEJRTFJOGRKPSF-UHFFFAOYSA-N
XLogP4.77
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one
CID 51365613
7-chloro-3-(3-ethoxypropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one
CID 55584960
2-[[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 137279500
7-chloro-3-(3-methoxypropyl)-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 112806360
2-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one
CID 4828131
2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 43024010
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365582
7-chloro-3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 2611038
2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide
CID 46811396
6-bromo-3-(3-ethoxypropyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 25337180
7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 37135543
N-(2-chlorophenyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3149128

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one?
The IUPAC name of 2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one (CID 55357472) is 2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one?
The canonical SMILES for 2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one is CCOCCCn1c(SCc2ccccc2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one?
The InChIKey is PEJRTFJOGRKPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2S/c1-2-25-12-6-11-23-19(24)17-10-9-16(21)13-18(17)22-20(23)26-14-15-7-4-3-5-8-15/h3-5,7-10,13H,2,6,11-12,14H2,1H3.
What are the key properties of 2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one?
2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one has a molecular weight of 388.92 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one is sourced from PubChem (CID 55357472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).