8-[3-(4-methylthiophen-3-yl)phenyl]-2-morpholin-4-ylchromen-4-one

C24H21NO3S — CID 11956324

IUPAC8-[3-(4-methylthiophen-3-yl)phenyl]-2-morpholin-4-ylchromen-4-one
SMILESCc1cscc1-c1cccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c1
InChIInChI=1S/C24H21NO3S/c1-16-14-29-15-21(16)18-5-2-4-17(12-18)19-6-3-7-20-22(26)13-23(28-24(19)20)25-8-10-27-11-9-25/h2-7,12-15H,8-11H2,1H3
InChIKeyXBHBQIUHFPWUGZ-UHFFFAOYSA-N
MW403.50 g/mol
LogP5.33
Rot. Bonds3

About 8-[3-(4-methylthiophen-3-yl)phenyl]-2-morpholin-4-ylchromen-4-one

8-[3-(4-methylthiophen-3-yl)phenyl]-2-morpholin-4-ylchromen-4-one (PubChem CID 11956324) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is 8-[3-(4-methylthiophen-3-yl)phenyl]-2-morpholin-4-ylchromen-4-one.

Molecular Properties

Compound Name8-[3-(4-methylthiophen-3-yl)phenyl]-2-morpholin-4-ylchromen-4-one
PubChem CID11956324
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Name8-[3-(4-methylthiophen-3-yl)phenyl]-2-morpholin-4-ylchromen-4-one
SMILESCc1cscc1-c1cccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c1
InChIInChI=1S/C24H21NO3S/c1-16-14-29-15-21(16)18-5-2-4-17(12-18)19-6-3-7-20-22(26)13-23(28-24(19)20)25-8-10-27-11-9-25/h2-7,12-15H,8-11H2,1H3
InChIKeyXBHBQIUHFPWUGZ-UHFFFAOYSA-N
XLogP5.33
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-methylthiophen-3-yl)phenyl]-2-morpholin-4-ylchromen-4-one?
The IUPAC name of 8-[3-(4-methylthiophen-3-yl)phenyl]-2-morpholin-4-ylchromen-4-one (CID 11956324) is 8-[3-(4-methylthiophen-3-yl)phenyl]-2-morpholin-4-ylchromen-4-one.
What is the SMILES notation for 8-[3-(4-methylthiophen-3-yl)phenyl]-2-morpholin-4-ylchromen-4-one?
The canonical SMILES for 8-[3-(4-methylthiophen-3-yl)phenyl]-2-morpholin-4-ylchromen-4-one is Cc1cscc1-c1cccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c1.
What is the InChIKey of 8-[3-(4-methylthiophen-3-yl)phenyl]-2-morpholin-4-ylchromen-4-one?
The InChIKey is XBHBQIUHFPWUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3S/c1-16-14-29-15-21(16)18-5-2-4-17(12-18)19-6-3-7-20-22(26)13-23(28-24(19)20)25-8-10-27-11-9-25/h2-7,12-15H,8-11H2,1H3.
What are the key properties of 8-[3-(4-methylthiophen-3-yl)phenyl]-2-morpholin-4-ylchromen-4-one?
8-[3-(4-methylthiophen-3-yl)phenyl]-2-morpholin-4-ylchromen-4-one has a molecular weight of 403.50 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-methylthiophen-3-yl)phenyl]-2-morpholin-4-ylchromen-4-one is sourced from PubChem (CID 11956324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).