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

C21H20Cl2N2O4S — CID 33335742

IUPAC7-chloro-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(SCc2cc(Cl)c3c(c2)OCCO3)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H20Cl2N2O4S/c1-27-6-2-5-25-20(26)15-4-3-14(22)11-17(15)24-21(25)30-12-13-9-16(23)19-18(10-13)28-7-8-29-19/h3-4,9-11H,2,5-8,12H2,1H3
InChIKeyACLHBYNVZWWEIP-UHFFFAOYSA-N
MW467.37 g/mol
LogP4.80
Rot. Bonds7

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

7-chloro-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one (PubChem CID 33335742) has the molecular formula C21H20Cl2N2O4S and a molecular weight of 467.37 g/mol. Its IUPAC name is 7-chloro-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
PubChem CID33335742
Molecular FormulaC21H20Cl2N2O4S
Molecular Weight467.37 g/mol
Exact Mass466.05
IUPAC Name7-chloro-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(SCc2cc(Cl)c3c(c2)OCCO3)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H20Cl2N2O4S/c1-27-6-2-5-25-20(26)15-4-3-14(22)11-17(15)24-21(25)30-12-13-9-16(23)19-18(10-13)28-7-8-29-19/h3-4,9-11H,2,5-8,12H2,1H3
InChIKeyACLHBYNVZWWEIP-UHFFFAOYSA-N
XLogP4.80
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one
CID 18225105
7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 37135543
7-chloro-3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 2611038
methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
CID 40942332
7-chloro-3-(3-methoxypropyl)-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 112806360
7-chloro-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 42015461
2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one
CID 55357472
7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
CID 42015452
7-chloro-3-(3-methoxypropyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 46805368
3-[[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 55631900
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexyl-N-ethylacetamide
CID 55311914
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 42015219

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The IUPAC name of 7-chloro-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one (CID 33335742) is 7-chloro-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one is COCCCn1c(SCc2cc(Cl)c3c(c2)OCCO3)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The InChIKey is ACLHBYNVZWWEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O4S/c1-27-6-2-5-25-20(26)15-4-3-14(22)11-17(15)24-21(25)30-12-13-9-16(23)19-18(10-13)28-7-8-29-19/h3-4,9-11H,2,5-8,12H2,1H3.
What are the key properties of 7-chloro-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
7-chloro-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one has a molecular weight of 467.37 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one is sourced from PubChem (CID 33335742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).