5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-[phenyl(pyridin-2-yl)methyl]-4,6-dihydro-1-benzothiophene-3-carboxamide

C27H29N3O3S — CID 24830020

IUPAC5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-[phenyl(pyridin-2-yl)methyl]-4,6-dihydro-1-benzothiophene-3-carboxamide
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(C(=O)NC(c3ccccc3)c3ccccn3)c2C1
InChIInChI=1S/C27H29N3O3S/c1-27(2)16-19-22(26(30-12-14-33-15-13-30)34-24(19)21(31)17-27)25(32)29-23(18-8-4-3-5-9-18)20-10-6-7-11-28-20/h3-11,23H,12-17H2,1-2H3,(H,29,32)
InChIKeyZSHHSIZWEQQIFA-UHFFFAOYSA-N
MW475.61 g/mol
LogP4.65
Rot. Bonds5

About 5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-[phenyl(pyridin-2-yl)methyl]-4,6-dihydro-1-benzothiophene-3-carboxamide

5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-[phenyl(pyridin-2-yl)methyl]-4,6-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 24830020) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-[phenyl(pyridin-2-yl)methyl]-4,6-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-[phenyl(pyridin-2-yl)methyl]-4,6-dihydro-1-benzothiophene-3-carboxamide
PubChem CID24830020
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-[phenyl(pyridin-2-yl)methyl]-4,6-dihydro-1-benzothiophene-3-carboxamide
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(C(=O)NC(c3ccccc3)c3ccccn3)c2C1
InChIInChI=1S/C27H29N3O3S/c1-27(2)16-19-22(26(30-12-14-33-15-13-30)34-24(19)21(31)17-27)25(32)29-23(18-8-4-3-5-9-18)20-10-6-7-11-28-20/h3-11,23H,12-17H2,1-2H3,(H,29,32)
InChIKeyZSHHSIZWEQQIFA-UHFFFAOYSA-N
XLogP4.65
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-[phenyl(pyridin-2-yl)methyl]-4,6-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-[phenyl(pyridin-2-yl)methyl]-4,6-dihydro-1-benzothiophene-3-carboxamide (CID 24830020) is 5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-[phenyl(pyridin-2-yl)methyl]-4,6-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-[phenyl(pyridin-2-yl)methyl]-4,6-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-[phenyl(pyridin-2-yl)methyl]-4,6-dihydro-1-benzothiophene-3-carboxamide is CC1(C)CC(=O)c2sc(N3CCOCC3)c(C(=O)NC(c3ccccc3)c3ccccn3)c2C1.
What is the InChIKey of 5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-[phenyl(pyridin-2-yl)methyl]-4,6-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is ZSHHSIZWEQQIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-27(2)16-19-22(26(30-12-14-33-15-13-30)34-24(19)21(31)17-27)25(32)29-23(18-8-4-3-5-9-18)20-10-6-7-11-28-20/h3-11,23H,12-17H2,1-2H3,(H,29,32).
What are the key properties of 5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-[phenyl(pyridin-2-yl)methyl]-4,6-dihydro-1-benzothiophene-3-carboxamide?
5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-[phenyl(pyridin-2-yl)methyl]-4,6-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 475.61 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-morpholin-4-yl-7-oxo-N-[phenyl(pyridin-2-yl)methyl]-4,6-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 24830020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).