3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole

C18H15N3OS — CID 90425784

IUPAC3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2[nH]cc(Sc3ccccc3)c2c1
InChIInChI=1S/C18H15N3OS/c1-11-17(12(2)22-21-11)13-8-15-16(10-20-18(15)19-9-13)23-14-6-4-3-5-7-14/h3-10H,1-2H3,(H,19,20)
InChIKeyPHHINNUDLMKLKZ-UHFFFAOYSA-N
MW321.41 g/mol
LogP4.99
Rot. Bonds3

About 3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole

3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole (PubChem CID 90425784) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole
PubChem CID90425784
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2[nH]cc(Sc3ccccc3)c2c1
InChIInChI=1S/C18H15N3OS/c1-11-17(12(2)22-21-11)13-8-15-16(10-20-18(15)19-9-13)23-14-6-4-3-5-7-14/h3-10H,1-2H3,(H,19,20)
InChIKeyPHHINNUDLMKLKZ-UHFFFAOYSA-N
XLogP4.99
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole (CID 90425784) is 3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole is Cc1noc(C)c1-c1cnc2[nH]cc(Sc3ccccc3)c2c1.
What is the InChIKey of 3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole?
The InChIKey is PHHINNUDLMKLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-11-17(12(2)22-21-11)13-8-15-16(10-20-18(15)19-9-13)23-14-6-4-3-5-7-14/h3-10H,1-2H3,(H,19,20).
What are the key properties of 3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole?
3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole has a molecular weight of 321.41 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole is sourced from PubChem (CID 90425784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).