3-(3-chloro-4-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one

C26H19ClN2O4S — CID 2451777

IUPAC3-(3-chloro-4-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc2c(CSc3nc4ccccc4c(=O)n3-c3ccc(C)c(Cl)c3)cc(=O)oc2c1
InChIInChI=1S/C26H19ClN2O4S/c1-15-7-8-17(12-21(15)27)29-25(31)20-5-3-4-6-22(20)28-26(29)34-14-16-11-24(30)33-23-13-18(32-2)9-10-19(16)23/h3-13H,14H2,1-2H3
InChIKeyRCBRTDKTZQFKKB-UHFFFAOYSA-N
MW490.97 g/mol
LogP5.75
Rot. Bonds5

About 3-(3-chloro-4-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one

3-(3-chloro-4-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 2451777) has the molecular formula C26H19ClN2O4S and a molecular weight of 490.97 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
PubChem CID2451777
Molecular FormulaC26H19ClN2O4S
Molecular Weight490.97 g/mol
Exact Mass490.08
IUPAC Name3-(3-chloro-4-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc2c(CSc3nc4ccccc4c(=O)n3-c3ccc(C)c(Cl)c3)cc(=O)oc2c1
InChIInChI=1S/C26H19ClN2O4S/c1-15-7-8-17(12-21(15)27)29-25(31)20-5-3-4-6-22(20)28-26(29)34-14-16-11-24(30)33-23-13-18(32-2)9-10-19(16)23/h3-13H,14H2,1-2H3
InChIKeyRCBRTDKTZQFKKB-UHFFFAOYSA-N
XLogP5.75
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.97
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 3626091
3-(2,4-difluorophenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 3505300
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-methylquinazolin-4-one
CID 35861110
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 51365639
3-(3-chloro-4-methylphenyl)-2-prop-2-ynylsulfanylquinazolin-4-one
CID 2569838
3-(3-chloro-4-methylphenyl)-2-[2-(dimethylamino)ethylsulfanyl]quinazolin-4-one
CID 15707810
3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 5033837
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 31197062
7-methoxy-4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 41256912
3-benzyl-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 4802322
7-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7262981

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one (CID 2451777) is 3-(3-chloro-4-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one is COc1ccc2c(CSc3nc4ccccc4c(=O)n3-c3ccc(C)c(Cl)c3)cc(=O)oc2c1.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is RCBRTDKTZQFKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O4S/c1-15-7-8-17(12-21(15)27)29-25(31)20-5-3-4-6-22(20)28-26(29)34-14-16-11-24(30)33-23-13-18(32-2)9-10-19(16)23/h3-13H,14H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one?
3-(3-chloro-4-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 490.97 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 2451777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).