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

C28H31N3O3S — CID 68777998

IUPAC5,5-dimethyl-3-[2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
SMILESCN1CCOc2cc(-c3cc(-c4c(N5CCOCC5)sc5c4CC(C)(C)CC5=O)ccn3)ccc21
InChIInChI=1S/C28H31N3O3S/c1-28(2)16-20-25(27(31-9-11-33-12-10-31)35-26(20)23(32)17-28)19-6-7-29-21(14-19)18-4-5-22-24(15-18)34-13-8-30(22)3/h4-7,14-15H,8-13,16-17H2,1-3H3
InChIKeyQGMJCNYYVPTBLM-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.30
Rot. Bonds3

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

5,5-dimethyl-3-[2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (PubChem CID 68777998) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 5,5-dimethyl-3-[2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
PubChem CID68777998
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name5,5-dimethyl-3-[2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
SMILESCN1CCOc2cc(-c3cc(-c4c(N5CCOCC5)sc5c4CC(C)(C)CC5=O)ccn3)ccc21
InChIInChI=1S/C28H31N3O3S/c1-28(2)16-20-25(27(31-9-11-33-12-10-31)35-26(20)23(32)17-28)19-6-7-29-21(14-19)18-4-5-22-24(15-18)34-13-8-30(22)3/h4-7,14-15H,8-13,16-17H2,1-3H3
InChIKeyQGMJCNYYVPTBLM-UHFFFAOYSA-N
XLogP5.30
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5,5-dimethyl-3-[2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one with MolForge

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Related Compounds

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]methanesulfonamide
CID 68777437
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
3-[2-[3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
CID 68776019
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-(5-phenyl-3-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one
CID 24830826
3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-N-ethylbenzamide
CID 68777775
3-[4-(4-amino-5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-N,N-dimethylbenzamide
CID 42633452
3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydrothieno[2,3-c]pyridin-3-yl)-2-pyridinyl]-N,N-dimethylbenzamide
CID 68776290
(4R)-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-3-[2-(3-morpholin-4-ylphenyl)-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one
CID 42634178
5,5-dimethyl-2-morpholin-4-yl-3-(3-phenylmethoxyphenyl)-4,6-dihydro-1-benzothiophen-7-one
CID 68775972

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The IUPAC name of 5,5-dimethyl-3-[2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (CID 68777998) is 5,5-dimethyl-3-[2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.
What is the SMILES notation for 5,5-dimethyl-3-[2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The canonical SMILES for 5,5-dimethyl-3-[2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is CN1CCOc2cc(-c3cc(-c4c(N5CCOCC5)sc5c4CC(C)(C)CC5=O)ccn3)ccc21.
What is the InChIKey of 5,5-dimethyl-3-[2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The InChIKey is QGMJCNYYVPTBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-28(2)16-20-25(27(31-9-11-33-12-10-31)35-26(20)23(32)17-28)19-6-7-29-21(14-19)18-4-5-22-24(15-18)34-13-8-30(22)3/h4-7,14-15H,8-13,16-17H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-[2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
5,5-dimethyl-3-[2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one has a molecular weight of 489.64 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is sourced from PubChem (CID 68777998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).