2-(3,6-dihydro-2H-thiopyran-4-yl)-5-(6-iodo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine

C17H14IN3S — CID 129208845

IUPAC2-(3,6-dihydro-2H-thiopyran-4-yl)-5-(6-iodo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
SMILESIc1cccc(-c2cnc3[nH]c(C4=CCSCC4)cc3c2)n1
InChIInChI=1S/C17H14IN3S/c18-16-3-1-2-14(20-16)13-8-12-9-15(21-17(12)19-10-13)11-4-6-22-7-5-11/h1-4,8-10H,5-7H2,(H,19,21)
InChIKeyYKPZBEZNIOYJNY-UHFFFAOYSA-N
MW419.29 g/mol
LogP4.75
Rot. Bonds2

About 2-(3,6-dihydro-2H-thiopyran-4-yl)-5-(6-iodo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine

2-(3,6-dihydro-2H-thiopyran-4-yl)-5-(6-iodo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 129208845) has the molecular formula C17H14IN3S and a molecular weight of 419.29 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-thiopyran-4-yl)-5-(6-iodo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-(3,6-dihydro-2H-thiopyran-4-yl)-5-(6-iodo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID129208845
Molecular FormulaC17H14IN3S
Molecular Weight419.29 g/mol
Exact Mass419.00
IUPAC Name2-(3,6-dihydro-2H-thiopyran-4-yl)-5-(6-iodo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
SMILESIc1cccc(-c2cnc3[nH]c(C4=CCSCC4)cc3c2)n1
InChIInChI=1S/C17H14IN3S/c18-16-3-1-2-14(20-16)13-8-12-9-15(21-17(12)19-10-13)11-4-6-22-7-5-11/h1-4,8-10H,5-7H2,(H,19,21)
InChIKeyYKPZBEZNIOYJNY-UHFFFAOYSA-N
XLogP4.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-(6-iodo-2-pyridinyl)-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-1H-pyrrolo[2,3-b]pyridine
CID 134402707
6-[2-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carbaldehyde
CID 142493126
2-phenyl-5-(6-piperidin-4-yloxy-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 129186760
(tert-butylamino)-[6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]methanol
CID 134402673
N-(1-cyanocyclopropyl)-6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxamide
CID 129198623
N-(2-cyano-2-methylpropyl)-6-[2-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-sulfonamide
CID 142493141
N-(2-cyano-2-methylpropyl)-6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxamide
CID 129186665
4-(1H-pyrrolo[2,3-b]pyridin-2-yl)cyclohex-3-en-1-ol
CID 91664681
N-(cyanomethyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-sulfonamide
CID 137355849
(3-aminopiperidin-1-yl)-[6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]methanone
CID 129186656
N-(2-cyanoethyl)-6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxamide
CID 129186689
N-(1-cyanocyclopropyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide
CID 137355796

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydro-2H-thiopyran-4-yl)-5-(6-iodo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-(3,6-dihydro-2H-thiopyran-4-yl)-5-(6-iodo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine (CID 129208845) is 2-(3,6-dihydro-2H-thiopyran-4-yl)-5-(6-iodo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-(3,6-dihydro-2H-thiopyran-4-yl)-5-(6-iodo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-(3,6-dihydro-2H-thiopyran-4-yl)-5-(6-iodo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine is Ic1cccc(-c2cnc3[nH]c(C4=CCSCC4)cc3c2)n1.
What is the InChIKey of 2-(3,6-dihydro-2H-thiopyran-4-yl)-5-(6-iodo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is YKPZBEZNIOYJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14IN3S/c18-16-3-1-2-14(20-16)13-8-12-9-15(21-17(12)19-10-13)11-4-6-22-7-5-11/h1-4,8-10H,5-7H2,(H,19,21).
What are the key properties of 2-(3,6-dihydro-2H-thiopyran-4-yl)-5-(6-iodo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
2-(3,6-dihydro-2H-thiopyran-4-yl)-5-(6-iodo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 419.29 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydro-2H-thiopyran-4-yl)-5-(6-iodo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 129208845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).