6-[2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide

C22H22ClN3O4S — CID 55473424

IUPAC6-[2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide
SMILESNC(=O)CCCCCn1c(SCc2cc(Cl)c3c(c2)OCO3)nc2ccccc2c1=O
InChIInChI=1S/C22H22ClN3O4S/c23-16-10-14(11-18-20(16)30-13-29-18)12-31-22-25-17-7-4-3-6-15(17)21(28)26(22)9-5-1-2-8-19(24)27/h3-4,6-7,10-11H,1-2,5,8-9,12-13H2,(H2,24,27)
InChIKeyLDWQASVAWDIHFQ-UHFFFAOYSA-N
MW459.96 g/mol
LogP4.12
Rot. Bonds9

About 6-[2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide

6-[2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide (PubChem CID 55473424) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is 6-[2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide.

Molecular Properties

Compound Name6-[2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide
PubChem CID55473424
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC Name6-[2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide
SMILESNC(=O)CCCCCn1c(SCc2cc(Cl)c3c(c2)OCO3)nc2ccccc2c1=O
InChIInChI=1S/C22H22ClN3O4S/c23-16-10-14(11-18-20(16)30-13-29-18)12-31-22-25-17-7-4-3-6-15(17)21(28)26(22)9-5-1-2-8-19(24)27/h3-4,6-7,10-11H,1-2,5,8-9,12-13H2,(H2,24,27)
InChIKeyLDWQASVAWDIHFQ-UHFFFAOYSA-N
XLogP4.12
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one
CID 18225105
6-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide
CID 55473521
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one
CID 51365667
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 17285156
6-[4-oxo-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-3-yl]hexanamide
CID 55427576
7-chloro-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 33335742
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 4596521
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575554
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
tert-butyl 2-[3-(6-amino-6-oxohexyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 55473137
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one
CID 584789

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide?
The IUPAC name of 6-[2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide (CID 55473424) is 6-[2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide.
What is the SMILES notation for 6-[2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide?
The canonical SMILES for 6-[2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide is NC(=O)CCCCCn1c(SCc2cc(Cl)c3c(c2)OCO3)nc2ccccc2c1=O.
What is the InChIKey of 6-[2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide?
The InChIKey is LDWQASVAWDIHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c23-16-10-14(11-18-20(16)30-13-29-18)12-31-22-25-17-7-4-3-6-15(17)21(28)26(22)9-5-1-2-8-19(24)27/h3-4,6-7,10-11H,1-2,5,8-9,12-13H2,(H2,24,27).
What are the key properties of 6-[2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide?
6-[2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide has a molecular weight of 459.96 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide is sourced from PubChem (CID 55473424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).