5-[5-chloro-2-iodo-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole

C23H21ClIN3O4S2 — CID 123382559

IUPAC5-[5-chloro-2-iodo-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole
SMILESCOCOC1(c2ncc(-c3c(Cl)c(S(=O)(=O)c4ccc(C)cc4)nc4[nH]c(I)cc34)s2)CCC1
InChIInChI=1S/C23H21ClIN3O4S2/c1-13-4-6-14(7-5-13)34(29,30)21-19(24)18(15-10-17(25)27-20(15)28-21)16-11-26-22(33-16)23(8-3-9-23)32-12-31-2/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,27,28)
InChIKeyFOILLIMIADRXKU-UHFFFAOYSA-N
MW629.93 g/mol
LogP6.09
Rot. Bonds7

About 5-[5-chloro-2-iodo-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole

5-[5-chloro-2-iodo-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole (PubChem CID 123382559) has the molecular formula C23H21ClIN3O4S2 and a molecular weight of 629.93 g/mol. Its IUPAC name is 5-[5-chloro-2-iodo-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[5-chloro-2-iodo-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole
PubChem CID123382559
Molecular FormulaC23H21ClIN3O4S2
Molecular Weight629.93 g/mol
Exact Mass628.97
IUPAC Name5-[5-chloro-2-iodo-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole
SMILESCOCOC1(c2ncc(-c3c(Cl)c(S(=O)(=O)c4ccc(C)cc4)nc4[nH]c(I)cc34)s2)CCC1
InChIInChI=1S/C23H21ClIN3O4S2/c1-13-4-6-14(7-5-13)34(29,30)21-19(24)18(15-10-17(25)27-20(15)28-21)16-11-26-22(33-16)23(8-3-9-23)32-12-31-2/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,27,28)
InChIKeyFOILLIMIADRXKU-UHFFFAOYSA-N
XLogP6.09
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.93
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-iodo-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole?
The IUPAC name of 5-[5-chloro-2-iodo-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole (CID 123382559) is 5-[5-chloro-2-iodo-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole.
What is the SMILES notation for 5-[5-chloro-2-iodo-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole?
The canonical SMILES for 5-[5-chloro-2-iodo-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole is COCOC1(c2ncc(-c3c(Cl)c(S(=O)(=O)c4ccc(C)cc4)nc4[nH]c(I)cc34)s2)CCC1.
What is the InChIKey of 5-[5-chloro-2-iodo-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole?
The InChIKey is FOILLIMIADRXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClIN3O4S2/c1-13-4-6-14(7-5-13)34(29,30)21-19(24)18(15-10-17(25)27-20(15)28-21)16-11-26-22(33-16)23(8-3-9-23)32-12-31-2/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,27,28).
What are the key properties of 5-[5-chloro-2-iodo-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole?
5-[5-chloro-2-iodo-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole has a molecular weight of 629.93 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-iodo-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole is sourced from PubChem (CID 123382559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).