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

C28H28N2O2S2 — CID 66932729

IUPAC2-[3-[[3-(1-benzothiophen-3-yl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3Cc3cccc(-c4csc5ccccc45)c3)nc2C1
InChIInChI=1S/C28H28N2O2S2/c1-28(2)14-23-26(24(31)15-28)34-27(29-23)30-10-11-32-16-20(30)13-18-6-5-7-19(12-18)22-17-33-25-9-4-3-8-21(22)25/h3-9,12,17,20H,10-11,13-16H2,1-2H3
InChIKeyQRZPVGJWPTZBGU-UHFFFAOYSA-N
MW488.68 g/mol
LogP6.63
Rot. Bonds4

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

2-[3-[[3-(1-benzothiophen-3-yl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 66932729) has the molecular formula C28H28N2O2S2 and a molecular weight of 488.68 g/mol. Its IUPAC name is 2-[3-[[3-(1-benzothiophen-3-yl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-[3-[[3-(1-benzothiophen-3-yl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID66932729
Molecular FormulaC28H28N2O2S2
Molecular Weight488.68 g/mol
Exact Mass488.16
IUPAC Name2-[3-[[3-(1-benzothiophen-3-yl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3Cc3cccc(-c4csc5ccccc45)c3)nc2C1
InChIInChI=1S/C28H28N2O2S2/c1-28(2)14-23-26(24(31)15-28)34-27(29-23)30-10-11-32-16-20(30)13-18-6-5-7-19(12-18)22-17-33-25-9-4-3-8-21(22)25/h3-9,12,17,20H,10-11,13-16H2,1-2H3
InChIKeyQRZPVGJWPTZBGU-UHFFFAOYSA-N
XLogP6.63
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(1-benzothiophen-3-yl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 2-[3-[[3-(1-benzothiophen-3-yl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (CID 66932729) is 2-[3-[[3-(1-benzothiophen-3-yl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-[3-[[3-(1-benzothiophen-3-yl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 2-[3-[[3-(1-benzothiophen-3-yl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is CC1(C)CC(=O)c2sc(N3CCOCC3Cc3cccc(-c4csc5ccccc45)c3)nc2C1.
What is the InChIKey of 2-[3-[[3-(1-benzothiophen-3-yl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is QRZPVGJWPTZBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2S2/c1-28(2)14-23-26(24(31)15-28)34-27(29-23)30-10-11-32-16-20(30)13-18-6-5-7-19(12-18)22-17-33-25-9-4-3-8-21(22)25/h3-9,12,17,20H,10-11,13-16H2,1-2H3.
What are the key properties of 2-[3-[[3-(1-benzothiophen-3-yl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
2-[3-[[3-(1-benzothiophen-3-yl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 488.68 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(1-benzothiophen-3-yl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 66932729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).