6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one

C20H17N5OS — CID 71149524

IUPAC6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCn1nccc1-c1ccnc2c1C(=O)N(CCc1nc3ccccc3s1)C2
InChIInChI=1S/C20H17N5OS/c1-24-16(7-10-22-24)13-6-9-21-15-12-25(20(26)19(13)15)11-8-18-23-14-4-2-3-5-17(14)27-18/h2-7,9-10H,8,11-12H2,1H3
InChIKeyVAMLWHLWVLHVTE-UHFFFAOYSA-N
MW375.46 g/mol
LogP3.29
Rot. Bonds4

About 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one

6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 71149524) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID71149524
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC Name6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCn1nccc1-c1ccnc2c1C(=O)N(CCc1nc3ccccc3s1)C2
InChIInChI=1S/C20H17N5OS/c1-24-16(7-10-22-24)13-6-9-21-15-12-25(20(26)19(13)15)11-8-18-23-14-4-2-3-5-17(14)27-18/h2-7,9-10H,8,11-12H2,1H3
InChIKeyVAMLWHLWVLHVTE-UHFFFAOYSA-N
XLogP3.29
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[4-(2-methylpyrazol-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethyl]-1,3-benzothiazole
CID 141362094
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(oxetan-3-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149609
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4,4-difluoropiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149724
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 71149229
2-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methyl-7-morpholin-4-yl-3H-pyrrolo[3,4-c]pyridine-1,6-dione
CID 86296477
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-methoxy-4-pyridinyl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 159485915
2-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1H-pyrazol-5-yl)-3H-isoindol-1-one
CID 71149498
methyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168694225
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
2-[2-(4-ethylpiperidin-1-yl)ethyl]-1,3-benzothiazole
CID 22989637
3-(1,3-benzothiazol-2-yl)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)propan-1-one
CID 146039543
2-[2-(6-methyl-1,3-benzothiazol-2-yl)ethyl]isoindole-1,3-dione
CID 75465232

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 71149524) is 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one is Cn1nccc1-c1ccnc2c1C(=O)N(CCc1nc3ccccc3s1)C2.
What is the InChIKey of 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is VAMLWHLWVLHVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS/c1-24-16(7-10-22-24)13-6-9-21-15-12-25(20(26)19(13)15)11-8-18-23-14-4-2-3-5-17(14)27-18/h2-7,9-10H,8,11-12H2,1H3.
What are the key properties of 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 375.46 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 71149524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).