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

C27H31N3O4S2 — CID 68777437

IUPACN-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]methanesulfonamide
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4cccc(CNS(C)(=O)=O)c4)c3)c2C1
InChIInChI=1S/C27H31N3O4S2/c1-27(2)15-21-24(26(30-9-11-34-12-10-30)35-25(21)23(31)16-27)20-7-8-28-22(14-20)19-6-4-5-18(13-19)17-29-36(3,32)33/h4-8,13-14,29H,9-12,15-17H2,1-3H3
InChIKeySLESEKKZPMDXKU-UHFFFAOYSA-N
MW525.70 g/mol
LogP4.52
Rot. Bonds6

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

N-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]methanesulfonamide (PubChem CID 68777437) has the molecular formula C27H31N3O4S2 and a molecular weight of 525.70 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]methanesulfonamide.

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]methanesulfonamide
PubChem CID68777437
Molecular FormulaC27H31N3O4S2
Molecular Weight525.70 g/mol
Exact Mass525.18
IUPAC NameN-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]methanesulfonamide
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4cccc(CNS(C)(=O)=O)c4)c3)c2C1
InChIInChI=1S/C27H31N3O4S2/c1-27(2)15-21-24(26(30-9-11-34-12-10-30)35-25(21)23(31)16-27)20-7-8-28-22(14-20)19-6-4-5-18(13-19)17-29-36(3,32)33/h4-8,13-14,29H,9-12,15-17H2,1-3H3
InChIKeySLESEKKZPMDXKU-UHFFFAOYSA-N
XLogP4.52
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.70
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

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]acetamide
CID 68776372
5,5-dimethyl-3-[2-(3-methylphenyl)-4-pyridinyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
CID 68776609
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
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-(pyridin-3-ylmethyl)benzamide
CID 68779022
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-[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-(3-phenylmethoxyphenyl)-4,6-dihydro-1-benzothiophen-7-one
CID 68775972
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
5,5-dimethyl-3-[3-[(5-methylfuran-2-yl)methylamino]phenyl]-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
CID 68774661
5,5-dimethyl-2-morpholin-4-yl-3-(5-phenyl-3-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one
CID 24830826

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]methanesulfonamide?
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]methanesulfonamide (CID 68777437) is N-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]methanesulfonamide.
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]methanesulfonamide?
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]methanesulfonamide is CC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4cccc(CNS(C)(=O)=O)c4)c3)c2C1.
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]methanesulfonamide?
The InChIKey is SLESEKKZPMDXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S2/c1-27(2)15-21-24(26(30-9-11-34-12-10-30)35-25(21)23(31)16-27)20-7-8-28-22(14-20)19-6-4-5-18(13-19)17-29-36(3,32)33/h4-8,13-14,29H,9-12,15-17H2,1-3H3.
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]methanesulfonamide?
N-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]methanesulfonamide has a molecular weight of 525.70 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]methanesulfonamide is sourced from PubChem (CID 68777437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).