4-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole

C18H18N6O2S2 — CID 95110352

IUPAC4-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESCCn1c([C@H]2CCN(S(=O)(=O)c3cccc4nsnc34)C2)nc2cccnc21
InChIInChI=1S/C18H18N6O2S2/c1-2-24-17(20-14-6-4-9-19-18(14)24)12-8-10-23(11-12)28(25,26)15-7-3-5-13-16(15)22-27-21-13/h3-7,9,12H,2,8,10-11H2,1H3/t12-/m0/s1
InChIKeyAGRCYAKHDLEFTO-LBPRGKRZSA-N
MW414.52 g/mol
LogP2.63
Rot. Bonds4

About 4-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole

4-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole (PubChem CID 95110352) has the molecular formula C18H18N6O2S2 and a molecular weight of 414.52 g/mol. Its IUPAC name is 4-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
PubChem CID95110352
Molecular FormulaC18H18N6O2S2
Molecular Weight414.52 g/mol
Exact Mass414.09
IUPAC Name4-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESCCn1c([C@H]2CCN(S(=O)(=O)c3cccc4nsnc34)C2)nc2cccnc21
InChIInChI=1S/C18H18N6O2S2/c1-2-24-17(20-14-6-4-9-19-18(14)24)12-8-10-23(11-12)28(25,26)15-7-3-5-13-16(15)22-27-21-13/h3-7,9,12H,2,8,10-11H2,1H3/t12-/m0/s1
InChIKeyAGRCYAKHDLEFTO-LBPRGKRZSA-N
XLogP2.63
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole (CID 95110352) is 4-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole is CCn1c([C@H]2CCN(S(=O)(=O)c3cccc4nsnc34)C2)nc2cccnc21.
What is the InChIKey of 4-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is AGRCYAKHDLEFTO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N6O2S2/c1-2-24-17(20-14-6-4-9-19-18(14)24)12-8-10-23(11-12)28(25,26)15-7-3-5-13-16(15)22-27-21-13/h3-7,9,12H,2,8,10-11H2,1H3/t12-/m0/s1.
What are the key properties of 4-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
4-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 414.52 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 95110352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).