N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]benzamide

C27H28N2O3S — CID 68775573

IUPACN-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]benzamide
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3cccc(NC(=O)c4ccccc4)c3)c2C1
InChIInChI=1S/C27H28N2O3S/c1-27(2)16-21-23(26(29-11-13-32-14-12-29)33-24(21)22(30)17-27)19-9-6-10-20(15-19)28-25(31)18-7-4-3-5-8-18/h3-10,15H,11-14,16-17H2,1-2H3,(H,28,31)
InChIKeyZHWLQDHZBLBGPC-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.66
Rot. Bonds4

About N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]benzamide

N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]benzamide (PubChem CID 68775573) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]benzamide.

Molecular Properties

Compound NameN-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]benzamide
PubChem CID68775573
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC NameN-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]benzamide
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3cccc(NC(=O)c4ccccc4)c3)c2C1
InChIInChI=1S/C27H28N2O3S/c1-27(2)16-21-23(26(29-11-13-32-14-12-29)33-24(21)22(30)17-27)19-9-6-10-20(15-19)28-25(31)18-7-4-3-5-8-18/h3-10,15H,11-14,16-17H2,1-2H3,(H,28,31)
InChIKeyZHWLQDHZBLBGPC-UHFFFAOYSA-N
XLogP5.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-1H-indole-3-carboxamide
CID 68778393
3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-N-ethylbenzamide
CID 68777775
1-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-3-[(1-methylimidazol-4-yl)methyl]urea
CID 68776656
5,5-dimethyl-2-morpholin-4-yl-3-(5-phenyl-3-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one
CID 24830826
1-[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]-3-piperidin-4-ylurea
CID 68776619
5,5-dimethyl-2-morpholin-4-yl-3-(3-phenylmethoxyphenyl)-4,6-dihydro-1-benzothiophen-7-one
CID 68775972
5,5-dimethyl-3-[2-(3-methylphenyl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
CID 68776609
5,5-dimethyl-2-morpholin-4-yl-3-[2-[3-(piperidine-1-carbonyl)phenyl]-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one
CID 68774667
N-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]acetamide
CID 68776372
N-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]methanesulfonamide
CID 68777437
3-(2-methoxyphenyl)-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
CID 68775814
3-[2-amino-6-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
CID 68775778

Frequently Asked Questions

What is the IUPAC name of N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]benzamide?
The IUPAC name of N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]benzamide (CID 68775573) is N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]benzamide.
What is the SMILES notation for N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]benzamide?
The canonical SMILES for N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]benzamide is CC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3cccc(NC(=O)c4ccccc4)c3)c2C1.
What is the InChIKey of N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]benzamide?
The InChIKey is ZHWLQDHZBLBGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-27(2)16-21-23(26(29-11-13-32-14-12-29)33-24(21)22(30)17-27)19-9-6-10-20(15-19)28-25(31)18-7-4-3-5-8-18/h3-10,15H,11-14,16-17H2,1-2H3,(H,28,31).
What are the key properties of N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]benzamide?
N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]benzamide has a molecular weight of 460.60 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]benzamide is sourced from PubChem (CID 68775573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).