4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)morpholine

C11H12IN3OS — CID 129162983

IUPAC4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)morpholine
SMILESSn1cc(I)c2cc(N3CCOCC3)cnc21
InChIInChI=1S/C11H12IN3OS/c12-10-7-15(17)11-9(10)5-8(6-13-11)14-1-3-16-4-2-14/h5-7,17H,1-4H2
InChIKeyOMKXXNOAUKFGRF-UHFFFAOYSA-N
MW361.21 g/mol
LogP2.17
Rot. Bonds1

About 4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)morpholine

4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)morpholine (PubChem CID 129162983) has the molecular formula C11H12IN3OS and a molecular weight of 361.21 g/mol. Its IUPAC name is 4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)morpholine.

Molecular Properties

Compound Name4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)morpholine
PubChem CID129162983
Molecular FormulaC11H12IN3OS
Molecular Weight361.21 g/mol
Exact Mass360.97
IUPAC Name4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)morpholine
SMILESSn1cc(I)c2cc(N3CCOCC3)cnc21
InChIInChI=1S/C11H12IN3OS/c12-10-7-15(17)11-9(10)5-8(6-13-11)14-1-3-16-4-2-14/h5-7,17H,1-4H2
InChIKeyOMKXXNOAUKFGRF-UHFFFAOYSA-N
XLogP2.17
TPSA30.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-iodo-5-(4-iodopiperazin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridine
CID 163630829
4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-3-methylmorpholine
CID 129163372
4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]morpholine
CID 67051512
4-(1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)morpholine
CID 170020349
1-[(4-chlorophenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
CID 145311929
4-(3-methyl-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-6-phenylmethoxy-1,4-oxazepane
CID 145311951
ethane;1-[(4-fluoro-3-methylphenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
CID 145311908
4-[3-[2-methylidene-1-[(3-methylphenyl)methyl]-4-pyridinyl]-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,4-oxazepane
CID 170020646
2-chloro-5-morpholin-4-ylpyridin-3-amine
CID 59631039
5-morpholin-4-ylpyridine-2-carbonitrile
CID 43811106
4-(2-chloro-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl)morpholine
CID 168922552
4-(5-iodo-6-nitro-3-pyridinyl)morpholine;morpholine;4-(5-morpholin-4-yl-6-nitro-3-pyridinyl)morpholine
CID 161049288

Frequently Asked Questions

What is the IUPAC name of 4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)morpholine?
The IUPAC name of 4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)morpholine (CID 129162983) is 4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)morpholine.
What is the SMILES notation for 4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)morpholine?
The canonical SMILES for 4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)morpholine is Sn1cc(I)c2cc(N3CCOCC3)cnc21.
What is the InChIKey of 4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)morpholine?
The InChIKey is OMKXXNOAUKFGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN3OS/c12-10-7-15(17)11-9(10)5-8(6-13-11)14-1-3-16-4-2-14/h5-7,17H,1-4H2.
What are the key properties of 4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)morpholine?
4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)morpholine has a molecular weight of 361.21 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)morpholine is sourced from PubChem (CID 129162983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).