3-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-5-cyclopropyl-4-iodo-1,2-oxazole

C18H12ClIN4O3S — CID 139331234

IUPAC3-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-5-cyclopropyl-4-iodo-1,2-oxazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2noc(C3CC3)c2I)c2c(Cl)ncnc21
InChIInChI=1S/C18H12ClIN4O3S/c19-17-13-12(15-14(20)16(27-23-15)10-6-7-10)8-24(18(13)22-9-21-17)28(25,26)11-4-2-1-3-5-11/h1-5,8-10H,6-7H2
InChIKeyJAUCSYMJPLCTKD-UHFFFAOYSA-N
MW526.74 g/mol
LogP4.46
Rot. Bonds4

About 3-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-5-cyclopropyl-4-iodo-1,2-oxazole

3-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-5-cyclopropyl-4-iodo-1,2-oxazole (PubChem CID 139331234) has the molecular formula C18H12ClIN4O3S and a molecular weight of 526.74 g/mol. Its IUPAC name is 3-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-5-cyclopropyl-4-iodo-1,2-oxazole.

Molecular Properties

Compound Name3-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-5-cyclopropyl-4-iodo-1,2-oxazole
PubChem CID139331234
Molecular FormulaC18H12ClIN4O3S
Molecular Weight526.74 g/mol
Exact Mass525.94
IUPAC Name3-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-5-cyclopropyl-4-iodo-1,2-oxazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2noc(C3CC3)c2I)c2c(Cl)ncnc21
InChIInChI=1S/C18H12ClIN4O3S/c19-17-13-12(15-14(20)16(27-23-15)10-6-7-10)8-24(18(13)22-9-21-17)28(25,26)11-4-2-1-3-5-11/h1-5,8-10H,6-7H2
InChIKeyJAUCSYMJPLCTKD-UHFFFAOYSA-N
XLogP4.46
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.74
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-5-cyclopropyl-4-iodo-1,2-oxazole?
The IUPAC name of 3-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-5-cyclopropyl-4-iodo-1,2-oxazole (CID 139331234) is 3-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-5-cyclopropyl-4-iodo-1,2-oxazole.
What is the SMILES notation for 3-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-5-cyclopropyl-4-iodo-1,2-oxazole?
The canonical SMILES for 3-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-5-cyclopropyl-4-iodo-1,2-oxazole is O=S(=O)(c1ccccc1)n1cc(-c2noc(C3CC3)c2I)c2c(Cl)ncnc21.
What is the InChIKey of 3-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-5-cyclopropyl-4-iodo-1,2-oxazole?
The InChIKey is JAUCSYMJPLCTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClIN4O3S/c19-17-13-12(15-14(20)16(27-23-15)10-6-7-10)8-24(18(13)22-9-21-17)28(25,26)11-4-2-1-3-5-11/h1-5,8-10H,6-7H2.
What are the key properties of 3-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-5-cyclopropyl-4-iodo-1,2-oxazole?
3-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-5-cyclopropyl-4-iodo-1,2-oxazole has a molecular weight of 526.74 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-5-cyclopropyl-4-iodo-1,2-oxazole is sourced from PubChem (CID 139331234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).