(7R)-7-(3-chloroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one

C18H14ClN3OS — CID 92714060

IUPAC(7R)-7-(3-chloroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2[C@H](Nc2cccc(Cl)c2)N1Cc1cccs1
InChIInChI=1S/C18H14ClN3OS/c19-12-4-1-5-13(10-12)21-17-16-15(7-2-8-20-16)18(23)22(17)11-14-6-3-9-24-14/h1-10,17,21H,11H2/t17-/m1/s1
InChIKeyBUUYEPMQGPUZQE-QGZVFWFLSA-N
MW355.85 g/mol
LogP4.56
Rot. Bonds4

About (7R)-7-(3-chloroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one

(7R)-7-(3-chloroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 92714060) has the molecular formula C18H14ClN3OS and a molecular weight of 355.85 g/mol. Its IUPAC name is (7R)-7-(3-chloroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7R)-7-(3-chloroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID92714060
Molecular FormulaC18H14ClN3OS
Molecular Weight355.85 g/mol
Exact Mass355.05
IUPAC Name(7R)-7-(3-chloroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2[C@H](Nc2cccc(Cl)c2)N1Cc1cccs1
InChIInChI=1S/C18H14ClN3OS/c19-12-4-1-5-13(10-12)21-17-16-15(7-2-8-20-16)18(23)22(17)11-14-6-3-9-24-14/h1-10,17,21H,11H2/t17-/m1/s1
InChIKeyBUUYEPMQGPUZQE-QGZVFWFLSA-N
XLogP4.56
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(3-chloroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 46359735
(7R)-7-(4-chloro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714064
(7S)-7-[4-chloro-3-(trifluoromethyl)anilino]-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666259
7-(4-chloro-2-methylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582201
7-(3-chloroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582054
(7R)-7-(4-fluoro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666254
(7S)-7-(2-chloro-4-fluoroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714103
7-(4-acetylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 126458358
6-(thiophen-2-ylmethyl)-7-(2,4,6-trimethylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866840
(7R)-7-(2,3-dimethylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666198
7-(2,5-dimethylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866914
(7S)-7-(2-chloro-5-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714053

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(3-chloroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7R)-7-(3-chloroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 92714060) is (7R)-7-(3-chloroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7R)-7-(3-chloroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7R)-7-(3-chloroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one is O=C1c2cccnc2[C@H](Nc2cccc(Cl)c2)N1Cc1cccs1.
What is the InChIKey of (7R)-7-(3-chloroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is BUUYEPMQGPUZQE-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H14ClN3OS/c19-12-4-1-5-13(10-12)21-17-16-15(7-2-8-20-16)18(23)22(17)11-14-6-3-9-24-14/h1-10,17,21H,11H2/t17-/m1/s1.
What are the key properties of (7R)-7-(3-chloroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
(7R)-7-(3-chloroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 355.85 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(3-chloroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 92714060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).