5-chloro-N-[6-[(3-iodophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide

C19H13ClIN3O2S — CID 58137705

IUPAC5-chloro-N-[6-[(3-iodophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1ccnc2c1C(=O)N(Cc1cccc(I)c1)C2)c1ccc(Cl)s1
InChIInChI=1S/C19H13ClIN3O2S/c20-16-5-4-15(27-16)18(25)23-13-6-7-22-14-10-24(19(26)17(13)14)9-11-2-1-3-12(21)8-11/h1-8H,9-10H2,(H,22,23,25)
InChIKeyURFGRAZEHKUQIF-UHFFFAOYSA-N
MW509.76 g/mol
LogP4.81
Rot. Bonds4

About 5-chloro-N-[6-[(3-iodophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide

5-chloro-N-[6-[(3-iodophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide (PubChem CID 58137705) has the molecular formula C19H13ClIN3O2S and a molecular weight of 509.76 g/mol. Its IUPAC name is 5-chloro-N-[6-[(3-iodophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[6-[(3-iodophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide
PubChem CID58137705
Molecular FormulaC19H13ClIN3O2S
Molecular Weight509.76 g/mol
Exact Mass508.95
IUPAC Name5-chloro-N-[6-[(3-iodophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1ccnc2c1C(=O)N(Cc1cccc(I)c1)C2)c1ccc(Cl)s1
InChIInChI=1S/C19H13ClIN3O2S/c20-16-5-4-15(27-16)18(25)23-13-6-7-22-14-10-24(19(26)17(13)14)9-11-2-1-3-12(21)8-11/h1-8H,9-10H2,(H,22,23,25)
InChIKeyURFGRAZEHKUQIF-UHFFFAOYSA-N
XLogP4.81
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.76
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide
CID 23654100
5-chloro-N-[6-[(3-iodophenyl)methyl]-2-methyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide
CID 58137716
5-chloro-N-[2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide
CID 24810979
5-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
CID 22337089
5-chloro-N-[1,3-dihydroxy-2-[(3-iodophenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide
CID 91427146
5-chloro-N-[1,3-dioxo-2-[(3-pyridin-2-ylphenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide
CID 20824129
5-chloro-N-[2-[[3-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide
CID 70311269
5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide;methane;methanesulfonic acid
CID 159460199
5-chloro-N-[2-[[3-[(4-fluoroanilino)methyl]phenyl]methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
CID 22337087
5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
CID 20824139
5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide;hydrochloride
CID 158307621
5-chloro-N-[2-[[3-[2-[2-hydroxy-1-(2-pyrrolidin-1-ylethyl)piperidin-3-yl]ethyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide
CID 143585305

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[6-[(3-iodophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[6-[(3-iodophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide (CID 58137705) is 5-chloro-N-[6-[(3-iodophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[6-[(3-iodophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[6-[(3-iodophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide is O=C(Nc1ccnc2c1C(=O)N(Cc1cccc(I)c1)C2)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[6-[(3-iodophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide?
The InChIKey is URFGRAZEHKUQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClIN3O2S/c20-16-5-4-15(27-16)18(25)23-13-6-7-22-14-10-24(19(26)17(13)14)9-11-2-1-3-12(21)8-11/h1-8H,9-10H2,(H,22,23,25).
What are the key properties of 5-chloro-N-[6-[(3-iodophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide?
5-chloro-N-[6-[(3-iodophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide has a molecular weight of 509.76 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[6-[(3-iodophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58137705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).