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

C30H35N5O3S — CID 68775778

IUPAC3-[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
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3cc(N)nc(-c4cccc(C(=O)N5CC[C@@H](N)C5)c4)c3)c2C1
InChIInChI=1S/C30H35N5O3S/c1-30(2)15-22-26(29(34-8-10-38-11-9-34)39-27(22)24(36)16-30)20-13-23(33-25(32)14-20)18-4-3-5-19(12-18)28(37)35-7-6-21(31)17-35/h3-5,12-14,21H,6-11,15-17,31H2,1-2H3,(H2,32,33)/t21-/m1/s1
InChIKeyVVRMDMHXARFPJD-OAQYLSRUSA-N
MW545.71 g/mol
LogP4.22
Rot. Bonds4

About 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

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 (PubChem CID 68775778) has the molecular formula C30H35N5O3S and a molecular weight of 545.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID68775778
Molecular FormulaC30H35N5O3S
Molecular Weight545.71 g/mol
Exact Mass545.25
IUPAC Name3-[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
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3cc(N)nc(-c4cccc(C(=O)N5CC[C@@H](N)C5)c4)c3)c2C1
InChIInChI=1S/C30H35N5O3S/c1-30(2)15-22-26(29(34-8-10-38-11-9-34)39-27(22)24(36)16-30)20-13-23(33-25(32)14-20)18-4-3-5-19(12-18)28(37)35-7-6-21(31)17-35/h3-5,12-14,21H,6-11,15-17,31H2,1-2H3,(H2,32,33)/t21-/m1/s1
InChIKeyVVRMDMHXARFPJD-OAQYLSRUSA-N
XLogP4.22
TPSA114.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.71
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-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-2-morpholin-4-yl-3-(5-phenyl-3-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one
CID 24830826
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
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
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
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
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]-1H-indole-3-carboxamide
CID 68778393
3-(2-methoxyphenyl)-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
CID 68775814

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3cc(N)nc(-c4cccc(C(=O)N5CC[C@@H](N)C5)c4)c3)c2C1.
What is the InChIKey of 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?
The InChIKey is VVRMDMHXARFPJD-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H35N5O3S/c1-30(2)15-22-26(29(34-8-10-38-11-9-34)39-27(22)24(36)16-30)20-13-23(33-25(32)14-20)18-4-3-5-19(12-18)28(37)35-7-6-21(31)17-35/h3-5,12-14,21H,6-11,15-17,31H2,1-2H3,(H2,32,33)/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 545.71 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68775778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).