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

C28H31N3O3S — CID 68776372

IUPACN-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(-c2cc(-c3c(N4CCOCC4)sc4c3CC(C)(C)CC4=O)ccn2)c1
InChIInChI=1S/C28H31N3O3S/c1-18(32)30-17-19-5-4-6-20(13-19)23-14-21(7-8-29-23)25-22-15-28(2,3)16-24(33)26(22)35-27(25)31-9-11-34-12-10-31/h4-8,13-14H,9-12,15-17H2,1-3H3,(H,30,32)
InChIKeyLCTYVVVEOGLLOQ-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.10
Rot. Bonds5

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

N-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]acetamide (PubChem CID 68776372) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is N-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]acetamide
PubChem CID68776372
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC NameN-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(-c2cc(-c3c(N4CCOCC4)sc4c3CC(C)(C)CC4=O)ccn2)c1
InChIInChI=1S/C28H31N3O3S/c1-18(32)30-17-19-5-4-6-20(13-19)23-14-21(7-8-29-23)25-22-15-28(2,3)16-24(33)26(22)35-27(25)31-9-11-34-12-10-31/h4-8,13-14H,9-12,15-17H2,1-3H3,(H,30,32)
InChIKeyLCTYVVVEOGLLOQ-UHFFFAOYSA-N
XLogP5.10
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
5,5-dimethyl-3-[2-(3-methylphenyl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
CID 68776609
3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 68779022
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
3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-N-ethylbenzamide
CID 68777775
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-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
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-(3-phenylmethoxyphenyl)-4,6-dihydro-1-benzothiophen-7-one
CID 68775972
N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]benzamide
CID 68775573
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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]acetamide?
The IUPAC name of 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) is N-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]acetamide is CC(=O)NCc1cccc(-c2cc(-c3c(N4CCOCC4)sc4c3CC(C)(C)CC4=O)ccn2)c1.
What is the InChIKey of N-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]acetamide?
The InChIKey is LCTYVVVEOGLLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-18(32)30-17-19-5-4-6-20(13-19)23-14-21(7-8-29-23)25-22-15-28(2,3)16-24(33)26(22)35-27(25)31-9-11-34-12-10-31/h4-8,13-14H,9-12,15-17H2,1-3H3,(H,30,32).
What are the key properties of N-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]acetamide?
N-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]acetamide has a molecular weight of 489.64 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]acetamide is sourced from PubChem (CID 68776372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).