5,5-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one

C24H26N2O2S2 — CID 24830671

IUPAC5,5-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
SMILESCc1nc(-c2ccccc2)sc1-c1c(N2CCOCC2)sc2c1CC(C)(C)CC2=O
InChIInChI=1S/C24H26N2O2S2/c1-15-20(29-22(25-15)16-7-5-4-6-8-16)19-17-13-24(2,3)14-18(27)21(17)30-23(19)26-9-11-28-12-10-26/h4-8H,9-14H2,1-3H3
InChIKeyIZPRFYXXZPLHDU-UHFFFAOYSA-N
MW438.62 g/mol
LogP5.84
Rot. Bonds3

About 5,5-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one

5,5-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (PubChem CID 24830671) has the molecular formula C24H26N2O2S2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 5,5-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
PubChem CID24830671
Molecular FormulaC24H26N2O2S2
Molecular Weight438.62 g/mol
Exact Mass438.14
IUPAC Name5,5-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
SMILESCc1nc(-c2ccccc2)sc1-c1c(N2CCOCC2)sc2c1CC(C)(C)CC2=O
InChIInChI=1S/C24H26N2O2S2/c1-15-20(29-22(25-15)16-7-5-4-6-8-16)19-17-13-24(2,3)14-18(27)21(17)30-23(19)26-9-11-28-12-10-26/h4-8H,9-14H2,1-3H3
InChIKeyIZPRFYXXZPLHDU-UHFFFAOYSA-N
XLogP5.84
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The IUPAC name of 5,5-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (CID 24830671) is 5,5-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.
What is the SMILES notation for 5,5-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The canonical SMILES for 5,5-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is Cc1nc(-c2ccccc2)sc1-c1c(N2CCOCC2)sc2c1CC(C)(C)CC2=O.
What is the InChIKey of 5,5-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The InChIKey is IZPRFYXXZPLHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S2/c1-15-20(29-22(25-15)16-7-5-4-6-8-16)19-17-13-24(2,3)14-18(27)21(17)30-23(19)26-9-11-28-12-10-26/h4-8H,9-14H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
5,5-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one has a molecular weight of 438.62 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is sourced from PubChem (CID 24830671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).