7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one

C17H19ClN4O3S — CID 37135543

IUPAC7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCCc1nnc(CSc2nc3cc(Cl)ccc3c(=O)n2CCCOC)o1
InChIInChI=1S/C17H19ClN4O3S/c1-3-14-20-21-15(25-14)10-26-17-19-13-9-11(18)5-6-12(13)16(23)22(17)7-4-8-24-2/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyMSCUVNNTBNKYLN-UHFFFAOYSA-N
MW394.88 g/mol
LogP3.32
Rot. Bonds8

About 7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one

7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one (PubChem CID 37135543) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is 7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
PubChem CID37135543
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC Name7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCCc1nnc(CSc2nc3cc(Cl)ccc3c(=O)n2CCCOC)o1
InChIInChI=1S/C17H19ClN4O3S/c1-3-14-20-21-15(25-14)10-26-17-19-13-9-11(18)5-6-12(13)16(23)22(17)7-4-8-24-2/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyMSCUVNNTBNKYLN-UHFFFAOYSA-N
XLogP3.32
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
CID 42015452
7-chloro-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 42015461
7-chloro-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 33335742
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 2389146
7-chloro-3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 2611038
7-chloro-3-(3-methoxypropyl)-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 112806360
2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one
CID 55357472
7-chloro-3-(3-propan-2-yloxypropyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 52557811
3-(3-methoxypropyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38833214
7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one
CID 42402642
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7798464
6-[[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55479682

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The IUPAC name of 7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one (CID 37135543) is 7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one is CCc1nnc(CSc2nc3cc(Cl)ccc3c(=O)n2CCCOC)o1.
What is the InChIKey of 7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The InChIKey is MSCUVNNTBNKYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3S/c1-3-14-20-21-15(25-14)10-26-17-19-13-9-11(18)5-6-12(13)16(23)22(17)7-4-8-24-2/h5-6,9H,3-4,7-8,10H2,1-2H3.
What are the key properties of 7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one has a molecular weight of 394.88 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one is sourced from PubChem (CID 37135543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).