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

C18H13ClN4O3S — CID 92714064

IUPAC(7R)-7-(4-chloro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2[C@H](Nc2ccc(Cl)c([N+](=O)[O-])c2)N1Cc1cccs1
InChIInChI=1S/C18H13ClN4O3S/c19-14-6-5-11(9-15(14)23(25)26)21-17-16-13(4-1-7-20-16)18(24)22(17)10-12-3-2-8-27-12/h1-9,17,21H,10H2/t17-/m1/s1
InChIKeyBTLXYAVUPQREIQ-QGZVFWFLSA-N
MW400.85 g/mol
LogP4.47
Rot. Bonds5

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

(7R)-7-(4-chloro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 92714064) has the molecular formula C18H13ClN4O3S and a molecular weight of 400.85 g/mol. Its IUPAC name is (7R)-7-(4-chloro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7R)-7-(4-chloro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID92714064
Molecular FormulaC18H13ClN4O3S
Molecular Weight400.85 g/mol
Exact Mass400.04
IUPAC Name(7R)-7-(4-chloro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2[C@H](Nc2ccc(Cl)c([N+](=O)[O-])c2)N1Cc1cccs1
InChIInChI=1S/C18H13ClN4O3S/c19-14-6-5-11(9-15(14)23(25)26)21-17-16-13(4-1-7-20-16)18(24)22(17)10-12-3-2-8-27-12/h1-9,17,21H,10H2/t17-/m1/s1
InChIKeyBTLXYAVUPQREIQ-QGZVFWFLSA-N
XLogP4.47
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(7R)-7-(4-fluoro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666254
7-(3-chloroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 46359735
(7S)-7-(2-chloro-5-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714053
(7S)-7-[4-chloro-3-(trifluoromethyl)anilino]-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666259
(7S)-7-(2-chloro-4-fluoroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714103
(7R)-7-(2-chloro-4,6-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666272
(7R)-7-(2,3-dimethylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666198
7-(2-methoxyanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866836
7-(3,4-dichloroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582297
(7S)-6-[(4-fluorophenyl)methyl]-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713739
(7S)-6-(furan-2-ylmethyl)-7-(4-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713939
7-(3-chloroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582054

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(4-chloro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7R)-7-(4-chloro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 92714064) is (7R)-7-(4-chloro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7R)-7-(4-chloro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7R)-7-(4-chloro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one is O=C1c2cccnc2[C@H](Nc2ccc(Cl)c([N+](=O)[O-])c2)N1Cc1cccs1.
What is the InChIKey of (7R)-7-(4-chloro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is BTLXYAVUPQREIQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H13ClN4O3S/c19-14-6-5-11(9-15(14)23(25)26)21-17-16-13(4-1-7-20-16)18(24)22(17)10-12-3-2-8-27-12/h1-9,17,21H,10H2/t17-/m1/s1.
What are the key properties of (7R)-7-(4-chloro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
(7R)-7-(4-chloro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 400.85 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(4-chloro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 92714064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).