2-[1-(benzenesulfonyl)-3-[5-(2-fluoroethyl)-2-methylsulfanylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole

C23H18FN5O2S3 — CID 139339515

IUPAC2-[1-(benzenesulfonyl)-3-[5-(2-fluoroethyl)-2-methylsulfanylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole
SMILESCSc1ncc(CCF)c(-c2cn(S(=O)(=O)c3ccccc3)c3nc(-c4nccs4)ccc23)n1
InChIInChI=1S/C23H18FN5O2S3/c1-32-23-26-13-15(9-10-24)20(28-23)18-14-29(34(30,31)16-5-3-2-4-6-16)21-17(18)7-8-19(27-21)22-25-11-12-33-22/h2-8,11-14H,9-10H2,1H3
InChIKeyNOYDAWIPGICVRW-UHFFFAOYSA-N
MW511.63 g/mol
LogP5.09
Rot. Bonds7

About 2-[1-(benzenesulfonyl)-3-[5-(2-fluoroethyl)-2-methylsulfanylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole

2-[1-(benzenesulfonyl)-3-[5-(2-fluoroethyl)-2-methylsulfanylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole (PubChem CID 139339515) has the molecular formula C23H18FN5O2S3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-3-[5-(2-fluoroethyl)-2-methylsulfanylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-3-[5-(2-fluoroethyl)-2-methylsulfanylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole
PubChem CID139339515
Molecular FormulaC23H18FN5O2S3
Molecular Weight511.63 g/mol
Exact Mass511.06
IUPAC Name2-[1-(benzenesulfonyl)-3-[5-(2-fluoroethyl)-2-methylsulfanylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole
SMILESCSc1ncc(CCF)c(-c2cn(S(=O)(=O)c3ccccc3)c3nc(-c4nccs4)ccc23)n1
InChIInChI=1S/C23H18FN5O2S3/c1-32-23-26-13-15(9-10-24)20(28-23)18-14-29(34(30,31)16-5-3-2-4-6-16)21-17(18)7-8-19(27-21)22-25-11-12-33-22/h2-8,11-14H,9-10H2,1H3
InChIKeyNOYDAWIPGICVRW-UHFFFAOYSA-N
XLogP5.09
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-3-[5-(2-fluoroethyl)-2-methylsulfanylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole?
The IUPAC name of 2-[1-(benzenesulfonyl)-3-[5-(2-fluoroethyl)-2-methylsulfanylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole (CID 139339515) is 2-[1-(benzenesulfonyl)-3-[5-(2-fluoroethyl)-2-methylsulfanylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-3-[5-(2-fluoroethyl)-2-methylsulfanylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole?
The canonical SMILES for 2-[1-(benzenesulfonyl)-3-[5-(2-fluoroethyl)-2-methylsulfanylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole is CSc1ncc(CCF)c(-c2cn(S(=O)(=O)c3ccccc3)c3nc(-c4nccs4)ccc23)n1.
What is the InChIKey of 2-[1-(benzenesulfonyl)-3-[5-(2-fluoroethyl)-2-methylsulfanylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole?
The InChIKey is NOYDAWIPGICVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O2S3/c1-32-23-26-13-15(9-10-24)20(28-23)18-14-29(34(30,31)16-5-3-2-4-6-16)21-17(18)7-8-19(27-21)22-25-11-12-33-22/h2-8,11-14H,9-10H2,1H3.
What are the key properties of 2-[1-(benzenesulfonyl)-3-[5-(2-fluoroethyl)-2-methylsulfanylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole?
2-[1-(benzenesulfonyl)-3-[5-(2-fluoroethyl)-2-methylsulfanylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole has a molecular weight of 511.63 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-3-[5-(2-fluoroethyl)-2-methylsulfanylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole is sourced from PubChem (CID 139339515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).