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

C20H18ClN3O3S — CID 92666272

IUPAC(7R)-7-(2-chloro-4,6-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cc(Cl)c(N[C@H]2c3ncccc3C(=O)N2Cc2cccs2)c(OC)c1
InChIInChI=1S/C20H18ClN3O3S/c1-26-12-9-15(21)18(16(10-12)27-2)23-19-17-14(6-3-7-22-17)20(25)24(19)11-13-5-4-8-28-13/h3-10,19,23H,11H2,1-2H3/t19-/m1/s1
InChIKeyBGWHNRJRCXEFGP-LJQANCHMSA-N
MW415.90 g/mol
LogP4.58
Rot. Bonds6

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

(7R)-7-(2-chloro-4,6-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 92666272) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is (7R)-7-(2-chloro-4,6-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7R)-7-(2-chloro-4,6-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID92666272
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name(7R)-7-(2-chloro-4,6-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cc(Cl)c(N[C@H]2c3ncccc3C(=O)N2Cc2cccs2)c(OC)c1
InChIInChI=1S/C20H18ClN3O3S/c1-26-12-9-15(21)18(16(10-12)27-2)23-19-17-14(6-3-7-22-17)20(25)24(19)11-13-5-4-8-28-13/h3-10,19,23H,11H2,1-2H3/t19-/m1/s1
InChIKeyBGWHNRJRCXEFGP-LJQANCHMSA-N
XLogP4.58
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

7-(2-methoxyanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866836
6-(thiophen-2-ylmethyl)-7-(2,4,6-trimethylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866840
7-(2-chloro-4,6-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582111
(7R)-7-(3-chloroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714060
7-(3-chloroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 46359735
7-(4-chloro-2-methylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582201
(7S)-7-(2-chloro-4-fluoroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714103
(7S)-7-[4-chloro-3-(trifluoromethyl)anilino]-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666259
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
(7R)-7-(4-chloro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714064
(7R)-7-(2,3-dimethylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666198

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(2-chloro-4,6-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7R)-7-(2-chloro-4,6-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 92666272) is (7R)-7-(2-chloro-4,6-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7R)-7-(2-chloro-4,6-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7R)-7-(2-chloro-4,6-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one is COc1cc(Cl)c(N[C@H]2c3ncccc3C(=O)N2Cc2cccs2)c(OC)c1.
What is the InChIKey of (7R)-7-(2-chloro-4,6-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is BGWHNRJRCXEFGP-LJQANCHMSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-26-12-9-15(21)18(16(10-12)27-2)23-19-17-14(6-3-7-22-17)20(25)24(19)11-13-5-4-8-28-13/h3-10,19,23H,11H2,1-2H3/t19-/m1/s1.
What are the key properties of (7R)-7-(2-chloro-4,6-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
(7R)-7-(2-chloro-4,6-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 415.90 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(2-chloro-4,6-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 92666272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).