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

C28H30FN3O3S — CID 68774975

IUPAC3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-5-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(F)cc(-c2cc(-c3c(N4CCOCC4)sc4c3CC(C)(C)CC4=O)ccn2)c1
InChIInChI=1S/C28H30FN3O3S/c1-28(2)15-21-24(27(32-7-9-35-10-8-32)36-25(21)23(33)16-28)17-5-6-30-22(14-17)18-11-19(13-20(29)12-18)26(34)31(3)4/h5-6,11-14H,7-10,15-16H2,1-4H3
InChIKeyXDLZJMBRQJCZNR-UHFFFAOYSA-N
MW507.63 g/mol
LogP5.31
Rot. Bonds4

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

3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-5-fluoro-N,N-dimethylbenzamide (PubChem CID 68774975) has the molecular formula C28H30FN3O3S and a molecular weight of 507.63 g/mol. Its IUPAC name is 3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-5-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-5-fluoro-N,N-dimethylbenzamide
PubChem CID68774975
Molecular FormulaC28H30FN3O3S
Molecular Weight507.63 g/mol
Exact Mass507.20
IUPAC Name3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-5-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(F)cc(-c2cc(-c3c(N4CCOCC4)sc4c3CC(C)(C)CC4=O)ccn2)c1
InChIInChI=1S/C28H30FN3O3S/c1-28(2)15-21-24(27(32-7-9-35-10-8-32)36-25(21)23(33)16-28)17-5-6-30-22(14-17)18-11-19(13-20(29)12-18)26(34)31(3)4/h5-6,11-14H,7-10,15-16H2,1-4H3
InChIKeyXDLZJMBRQJCZNR-UHFFFAOYSA-N
XLogP5.31
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-5-fluoro-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-5-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-5-fluoro-N,N-dimethylbenzamide (CID 68774975) is 3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-5-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-5-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-5-fluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1cc(F)cc(-c2cc(-c3c(N4CCOCC4)sc4c3CC(C)(C)CC4=O)ccn2)c1.
What is the InChIKey of 3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-5-fluoro-N,N-dimethylbenzamide?
The InChIKey is XDLZJMBRQJCZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3S/c1-28(2)15-21-24(27(32-7-9-35-10-8-32)36-25(21)23(33)16-28)17-5-6-30-22(14-17)18-11-19(13-20(29)12-18)26(34)31(3)4/h5-6,11-14H,7-10,15-16H2,1-4H3.
What are the key properties of 3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-5-fluoro-N,N-dimethylbenzamide?
3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-5-fluoro-N,N-dimethylbenzamide has a molecular weight of 507.63 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]-5-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 68774975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).