(3S)-N-(5-bromo-6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide

C18H18BrN3O2S — CID 100693808

IUPAC(3S)-N-(5-bromo-6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1cnc(N2CCOCC2)c(Br)c1)[C@H]1CSc2ccccc21
InChIInChI=1S/C18H18BrN3O2S/c19-15-9-12(10-20-17(15)22-5-7-24-8-6-22)21-18(23)14-11-25-16-4-2-1-3-13(14)16/h1-4,9-10,14H,5-8,11H2,(H,21,23)/t14-/m0/s1
InChIKeyPFXCSHWFMQZPBM-AWEZNQCLSA-N
MW420.33 g/mol
LogP3.51
Rot. Bonds3

About (3S)-N-(5-bromo-6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide

(3S)-N-(5-bromo-6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 100693808) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is (3S)-N-(5-bromo-6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-bromo-6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID100693808
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC Name(3S)-N-(5-bromo-6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1cnc(N2CCOCC2)c(Br)c1)[C@H]1CSc2ccccc21
InChIInChI=1S/C18H18BrN3O2S/c19-15-9-12(10-20-17(15)22-5-7-24-8-6-22)21-18(23)14-11-25-16-4-2-1-3-13(14)16/h1-4,9-10,14H,5-8,11H2,(H,21,23)/t14-/m0/s1
InChIKeyPFXCSHWFMQZPBM-AWEZNQCLSA-N
XLogP3.51
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-(5-bromo-6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

N-(5-bromo-6-morpholin-4-yl-3-pyridinyl)-2-cyanoacetamide
CID 119051217
N-(6-morpholin-4-yl-3-pyridinyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 126784589
5-bromo-6-morpholin-4-yl-N-[(2R,4S,5R)-1,2,5-trimethylpiperidin-4-yl]pyridin-3-amine
CID 124888694
1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-one
CID 79212249
methyl 4-(2,3-dihydro-1-benzothiophene-3-carbonyl)morpholine-2-carboxylate
CID 78993491
1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid
CID 106766993
N-(5-fluoro-2-morpholin-4-yl-3-pyridinyl)pyridine-2-carboxamide
CID 164677875
4-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]morpholine
CID 97180514
N-(2-methylphenyl)-1-morpholin-4-ylisoquinoline-4-carboxamide
CID 46360327
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 115362476
N-(2-morpholin-4-ylpyrimidin-5-yl)-1-benzothiophene-2-carboxamide
CID 122298901
2-amino-N-(6-morpholin-4-yl-3-pyridinyl)benzamide
CID 119946355

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-bromo-6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (3S)-N-(5-bromo-6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 100693808) is (3S)-N-(5-bromo-6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (3S)-N-(5-bromo-6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (3S)-N-(5-bromo-6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is O=C(Nc1cnc(N2CCOCC2)c(Br)c1)[C@H]1CSc2ccccc21.
What is the InChIKey of (3S)-N-(5-bromo-6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is PFXCSHWFMQZPBM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c19-15-9-12(10-20-17(15)22-5-7-24-8-6-22)21-18(23)14-11-25-16-4-2-1-3-13(14)16/h1-4,9-10,14H,5-8,11H2,(H,21,23)/t14-/m0/s1.
What are the key properties of (3S)-N-(5-bromo-6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
(3S)-N-(5-bromo-6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 420.33 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-bromo-6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 100693808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).