7-methoxy-3-[2-[3-(4-methoxyphenyl)thiomorpholin-4-yl]-2-oxoethyl]-4-methylchromen-2-one

C24H25NO5S — CID 42652937

IUPAC7-methoxy-3-[2-[3-(4-methoxyphenyl)thiomorpholin-4-yl]-2-oxoethyl]-4-methylchromen-2-one
SMILESCOc1ccc(C2CSCCN2C(=O)Cc2c(C)c3ccc(OC)cc3oc2=O)cc1
InChIInChI=1S/C24H25NO5S/c1-15-19-9-8-18(29-3)12-22(19)30-24(27)20(15)13-23(26)25-10-11-31-14-21(25)16-4-6-17(28-2)7-5-16/h4-9,12,21H,10-11,13-14H2,1-3H3
InChIKeyLHSMXYQONQTGDL-UHFFFAOYSA-N
MW439.53 g/mol
LogP3.98
Rot. Bonds5

About 7-methoxy-3-[2-[3-(4-methoxyphenyl)thiomorpholin-4-yl]-2-oxoethyl]-4-methylchromen-2-one

7-methoxy-3-[2-[3-(4-methoxyphenyl)thiomorpholin-4-yl]-2-oxoethyl]-4-methylchromen-2-one (PubChem CID 42652937) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is 7-methoxy-3-[2-[3-(4-methoxyphenyl)thiomorpholin-4-yl]-2-oxoethyl]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-methoxy-3-[2-[3-(4-methoxyphenyl)thiomorpholin-4-yl]-2-oxoethyl]-4-methylchromen-2-one
PubChem CID42652937
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Name7-methoxy-3-[2-[3-(4-methoxyphenyl)thiomorpholin-4-yl]-2-oxoethyl]-4-methylchromen-2-one
SMILESCOc1ccc(C2CSCCN2C(=O)Cc2c(C)c3ccc(OC)cc3oc2=O)cc1
InChIInChI=1S/C24H25NO5S/c1-15-19-9-8-18(29-3)12-22(19)30-24(27)20(15)13-23(26)25-10-11-31-14-21(25)16-4-6-17(28-2)7-5-16/h4-9,12,21H,10-11,13-14H2,1-3H3
InChIKeyLHSMXYQONQTGDL-UHFFFAOYSA-N
XLogP3.98
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-methoxy-3-[2-[3-(4-methoxyphenyl)thiomorpholin-4-yl]-2-oxoethyl]-4-methylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[2-[3-(4-methoxyphenyl)thiomorpholin-4-yl]-2-oxoethyl]-4-methylchromen-2-one?
The IUPAC name of 7-methoxy-3-[2-[3-(4-methoxyphenyl)thiomorpholin-4-yl]-2-oxoethyl]-4-methylchromen-2-one (CID 42652937) is 7-methoxy-3-[2-[3-(4-methoxyphenyl)thiomorpholin-4-yl]-2-oxoethyl]-4-methylchromen-2-one.
What is the SMILES notation for 7-methoxy-3-[2-[3-(4-methoxyphenyl)thiomorpholin-4-yl]-2-oxoethyl]-4-methylchromen-2-one?
The canonical SMILES for 7-methoxy-3-[2-[3-(4-methoxyphenyl)thiomorpholin-4-yl]-2-oxoethyl]-4-methylchromen-2-one is COc1ccc(C2CSCCN2C(=O)Cc2c(C)c3ccc(OC)cc3oc2=O)cc1.
What is the InChIKey of 7-methoxy-3-[2-[3-(4-methoxyphenyl)thiomorpholin-4-yl]-2-oxoethyl]-4-methylchromen-2-one?
The InChIKey is LHSMXYQONQTGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-15-19-9-8-18(29-3)12-22(19)30-24(27)20(15)13-23(26)25-10-11-31-14-21(25)16-4-6-17(28-2)7-5-16/h4-9,12,21H,10-11,13-14H2,1-3H3.
What are the key properties of 7-methoxy-3-[2-[3-(4-methoxyphenyl)thiomorpholin-4-yl]-2-oxoethyl]-4-methylchromen-2-one?
7-methoxy-3-[2-[3-(4-methoxyphenyl)thiomorpholin-4-yl]-2-oxoethyl]-4-methylchromen-2-one has a molecular weight of 439.53 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[2-[3-(4-methoxyphenyl)thiomorpholin-4-yl]-2-oxoethyl]-4-methylchromen-2-one is sourced from PubChem (CID 42652937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).