7-chloro-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one

C23H20Cl2N2O4S — CID 42015461

IUPAC7-chloro-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(SCc2cc(=O)oc3cc(C)c(Cl)cc23)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C23H20Cl2N2O4S/c1-13-8-20-17(11-18(13)25)14(9-21(28)31-20)12-32-23-26-19-10-15(24)4-5-16(19)22(29)27(23)6-3-7-30-2/h4-5,8-11H,3,6-7,12H2,1-2H3
InChIKeyOSLYNVFOCDLYOQ-UHFFFAOYSA-N
MW491.40 g/mol
LogP5.45
Rot. Bonds7

About 7-chloro-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one

7-chloro-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one (PubChem CID 42015461) has the molecular formula C23H20Cl2N2O4S and a molecular weight of 491.40 g/mol. Its IUPAC name is 7-chloro-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
PubChem CID42015461
Molecular FormulaC23H20Cl2N2O4S
Molecular Weight491.40 g/mol
Exact Mass490.05
IUPAC Name7-chloro-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(SCc2cc(=O)oc3cc(C)c(Cl)cc23)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C23H20Cl2N2O4S/c1-13-8-20-17(11-18(13)25)14(9-21(28)31-20)12-32-23-26-19-10-15(24)4-5-16(19)22(29)27(23)6-3-7-30-2/h4-5,8-11H,3,6-7,12H2,1-2H3
InChIKeyOSLYNVFOCDLYOQ-UHFFFAOYSA-N
XLogP5.45
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.40
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-chloro-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one with MolForge

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Related Compounds

7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
CID 42015452
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 31197062
7-chloro-3-(3-methylbutyl)-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 3988678
7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 37135543
3-(3-methoxypropyl)-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 41059341
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-methylquinazolin-4-one
CID 35861110
7-chloro-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 33335742
7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one
CID 42402642
4-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 5108141
7-chloro-3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 2611038
N-(2-chloro-4,6-dimethylphenyl)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42015354
2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 16510488

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The IUPAC name of 7-chloro-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one (CID 42015461) is 7-chloro-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one is COCCCn1c(SCc2cc(=O)oc3cc(C)c(Cl)cc23)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The InChIKey is OSLYNVFOCDLYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O4S/c1-13-8-20-17(11-18(13)25)14(9-21(28)31-20)12-32-23-26-19-10-15(24)4-5-16(19)22(29)27(23)6-3-7-30-2/h4-5,8-11H,3,6-7,12H2,1-2H3.
What are the key properties of 7-chloro-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
7-chloro-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one has a molecular weight of 491.40 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one is sourced from PubChem (CID 42015461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).