[(3R)-3-phenylthiomorpholin-4-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C18H17N3OS — CID 97081773

IUPAC[(3R)-3-phenylthiomorpholin-4-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1c[nH]c2ncccc12)N1CCSC[C@H]1c1ccccc1
InChIInChI=1S/C18H17N3OS/c22-18(15-11-20-17-14(15)7-4-8-19-17)21-9-10-23-12-16(21)13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2,(H,19,20)/t16-/m0/s1
InChIKeyOLYYVODBWSBSNE-INIZCTEOSA-N
MW323.42 g/mol
LogP3.49
Rot. Bonds2

About [(3R)-3-phenylthiomorpholin-4-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

[(3R)-3-phenylthiomorpholin-4-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 97081773) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is [(3R)-3-phenylthiomorpholin-4-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-phenylthiomorpholin-4-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID97081773
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name[(3R)-3-phenylthiomorpholin-4-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1c[nH]c2ncccc12)N1CCSC[C@H]1c1ccccc1
InChIInChI=1S/C18H17N3OS/c22-18(15-11-20-17-14(15)7-4-8-19-17)21-9-10-23-12-16(21)13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2,(H,19,20)/t16-/m0/s1
InChIKeyOLYYVODBWSBSNE-INIZCTEOSA-N
XLogP3.49
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-phenyl-4-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-2-one
CID 97081448
(4-aminopiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 110474946
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 120743356
2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiomorpholin-3-yl]acetic acid
CID 66421974
bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 151992527
phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 10998603
1,4-diazepan-1-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 110474945
(6-methylsulfonyl-3-pyridinyl)-(3-phenylthiomorpholin-4-yl)methanone
CID 167751744
2-amino-1-(3-phenylthiomorpholin-4-yl)ethanone;hydrochloride
CID 119281363
4-(2-bromopyridine-3-carbonyl)thiomorpholine-3-carboxylic acid
CID 114037179
2-(1,4-dithia-8-azaspiro[4.5]decan-8-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 90481624
pyridin-2-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59506817

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-phenylthiomorpholin-4-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [(3R)-3-phenylthiomorpholin-4-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 97081773) is [(3R)-3-phenylthiomorpholin-4-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [(3R)-3-phenylthiomorpholin-4-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [(3R)-3-phenylthiomorpholin-4-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is O=C(c1c[nH]c2ncccc12)N1CCSC[C@H]1c1ccccc1.
What is the InChIKey of [(3R)-3-phenylthiomorpholin-4-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is OLYYVODBWSBSNE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17N3OS/c22-18(15-11-20-17-14(15)7-4-8-19-17)21-9-10-23-12-16(21)13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2,(H,19,20)/t16-/m0/s1.
What are the key properties of [(3R)-3-phenylthiomorpholin-4-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[(3R)-3-phenylthiomorpholin-4-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 323.42 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-phenylthiomorpholin-4-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 97081773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).