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

C31H35N3O3S — CID 68774667

IUPAC5,5-dimethyl-2-morpholin-4-yl-3-[2-[3-(piperidine-1-carbonyl)phenyl]-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4cccc(C(=O)N5CCCCC5)c4)c3)c2C1
InChIInChI=1S/C31H35N3O3S/c1-31(2)19-24-27(30(34-13-15-37-16-14-34)38-28(24)26(35)20-31)22-9-10-32-25(18-22)21-7-6-8-23(17-21)29(36)33-11-4-3-5-12-33/h6-10,17-18H,3-5,11-16,19-20H2,1-2H3
InChIKeyANWUDEGABNUJNV-UHFFFAOYSA-N
MW529.71 g/mol
LogP6.09
Rot. Bonds4

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

5,5-dimethyl-2-morpholin-4-yl-3-[2-[3-(piperidine-1-carbonyl)phenyl]-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one (PubChem CID 68774667) has the molecular formula C31H35N3O3S and a molecular weight of 529.71 g/mol. Its IUPAC name is 5,5-dimethyl-2-morpholin-4-yl-3-[2-[3-(piperidine-1-carbonyl)phenyl]-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one.

Molecular Properties

Compound Name5,5-dimethyl-2-morpholin-4-yl-3-[2-[3-(piperidine-1-carbonyl)phenyl]-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one
PubChem CID68774667
Molecular FormulaC31H35N3O3S
Molecular Weight529.71 g/mol
Exact Mass529.24
IUPAC Name5,5-dimethyl-2-morpholin-4-yl-3-[2-[3-(piperidine-1-carbonyl)phenyl]-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4cccc(C(=O)N5CCCCC5)c4)c3)c2C1
InChIInChI=1S/C31H35N3O3S/c1-31(2)19-24-27(30(34-13-15-37-16-14-34)38-28(24)26(35)20-31)22-9-10-32-25(18-22)21-7-6-8-23(17-21)29(36)33-11-4-3-5-12-33/h6-10,17-18H,3-5,11-16,19-20H2,1-2H3
InChIKeyANWUDEGABNUJNV-UHFFFAOYSA-N
XLogP6.09
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,5-dimethyl-2-morpholin-4-yl-3-[2-[3-(piperidine-1-carbonyl)phenyl]-4-pyridinyl]-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
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
4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-3-[2-[3-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4,6-dihydrothieno[2,3-c]pyridin-7-one
CID 42635053
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-[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one
CID 68776456
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
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
3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-N-ethylbenzamide
CID 68777775
N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]benzamide
CID 68775573
tert-butyl N-[1-[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydrothieno[2,3-c]pyridin-3-yl)-2-pyridinyl]benzoyl]piperidin-4-yl]-N-methylcarbamate
CID 90929669
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

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-morpholin-4-yl-3-[2-[3-(piperidine-1-carbonyl)phenyl]-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one?
The IUPAC name of 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) is 5,5-dimethyl-2-morpholin-4-yl-3-[2-[3-(piperidine-1-carbonyl)phenyl]-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one.
What is the SMILES notation for 5,5-dimethyl-2-morpholin-4-yl-3-[2-[3-(piperidine-1-carbonyl)phenyl]-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one?
The canonical SMILES for 5,5-dimethyl-2-morpholin-4-yl-3-[2-[3-(piperidine-1-carbonyl)phenyl]-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one is CC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4cccc(C(=O)N5CCCCC5)c4)c3)c2C1.
What is the InChIKey of 5,5-dimethyl-2-morpholin-4-yl-3-[2-[3-(piperidine-1-carbonyl)phenyl]-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one?
The InChIKey is ANWUDEGABNUJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3S/c1-31(2)19-24-27(30(34-13-15-37-16-14-34)38-28(24)26(35)20-31)22-9-10-32-25(18-22)21-7-6-8-23(17-21)29(36)33-11-4-3-5-12-33/h6-10,17-18H,3-5,11-16,19-20H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-morpholin-4-yl-3-[2-[3-(piperidine-1-carbonyl)phenyl]-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one?
5,5-dimethyl-2-morpholin-4-yl-3-[2-[3-(piperidine-1-carbonyl)phenyl]-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one has a molecular weight of 529.71 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-morpholin-4-yl-3-[2-[3-(piperidine-1-carbonyl)phenyl]-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one is sourced from PubChem (CID 68774667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).