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

C27H29NO3S — CID 68775972

IUPAC5,5-dimethyl-2-morpholin-4-yl-3-(3-phenylmethoxyphenyl)-4,6-dihydro-1-benzothiophen-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3cccc(OCc4ccccc4)c3)c2C1
InChIInChI=1S/C27H29NO3S/c1-27(2)16-22-24(26(28-11-13-30-14-12-28)32-25(22)23(29)17-27)20-9-6-10-21(15-20)31-18-19-7-4-3-5-8-19/h3-10,15H,11-14,16-18H2,1-2H3
InChIKeyUWCTWGWOGKZDLJ-UHFFFAOYSA-N
MW447.60 g/mol
LogP5.99
Rot. Bonds5

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

5,5-dimethyl-2-morpholin-4-yl-3-(3-phenylmethoxyphenyl)-4,6-dihydro-1-benzothiophen-7-one (PubChem CID 68775972) has the molecular formula C27H29NO3S and a molecular weight of 447.60 g/mol. Its IUPAC name is 5,5-dimethyl-2-morpholin-4-yl-3-(3-phenylmethoxyphenyl)-4,6-dihydro-1-benzothiophen-7-one.

Molecular Properties

Compound Name5,5-dimethyl-2-morpholin-4-yl-3-(3-phenylmethoxyphenyl)-4,6-dihydro-1-benzothiophen-7-one
PubChem CID68775972
Molecular FormulaC27H29NO3S
Molecular Weight447.60 g/mol
Exact Mass447.19
IUPAC Name5,5-dimethyl-2-morpholin-4-yl-3-(3-phenylmethoxyphenyl)-4,6-dihydro-1-benzothiophen-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3cccc(OCc4ccccc4)c3)c2C1
InChIInChI=1S/C27H29NO3S/c1-27(2)16-22-24(26(28-11-13-30-14-12-28)32-25(22)23(29)17-27)20-9-6-10-21(15-20)31-18-19-7-4-3-5-8-19/h3-10,15H,11-14,16-18H2,1-2H3
InChIKeyUWCTWGWOGKZDLJ-UHFFFAOYSA-N
XLogP5.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-morpholin-4-yl-3-(3-phenylmethoxyphenyl)-4,6-dihydro-1-benzothiophen-7-one?
The IUPAC name of 5,5-dimethyl-2-morpholin-4-yl-3-(3-phenylmethoxyphenyl)-4,6-dihydro-1-benzothiophen-7-one (CID 68775972) is 5,5-dimethyl-2-morpholin-4-yl-3-(3-phenylmethoxyphenyl)-4,6-dihydro-1-benzothiophen-7-one.
What is the SMILES notation for 5,5-dimethyl-2-morpholin-4-yl-3-(3-phenylmethoxyphenyl)-4,6-dihydro-1-benzothiophen-7-one?
The canonical SMILES for 5,5-dimethyl-2-morpholin-4-yl-3-(3-phenylmethoxyphenyl)-4,6-dihydro-1-benzothiophen-7-one is CC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3cccc(OCc4ccccc4)c3)c2C1.
What is the InChIKey of 5,5-dimethyl-2-morpholin-4-yl-3-(3-phenylmethoxyphenyl)-4,6-dihydro-1-benzothiophen-7-one?
The InChIKey is UWCTWGWOGKZDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3S/c1-27(2)16-22-24(26(28-11-13-30-14-12-28)32-25(22)23(29)17-27)20-9-6-10-21(15-20)31-18-19-7-4-3-5-8-19/h3-10,15H,11-14,16-18H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-morpholin-4-yl-3-(3-phenylmethoxyphenyl)-4,6-dihydro-1-benzothiophen-7-one?
5,5-dimethyl-2-morpholin-4-yl-3-(3-phenylmethoxyphenyl)-4,6-dihydro-1-benzothiophen-7-one has a molecular weight of 447.60 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-morpholin-4-yl-3-(3-phenylmethoxyphenyl)-4,6-dihydro-1-benzothiophen-7-one is sourced from PubChem (CID 68775972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).