3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-N-(1,3-thiazol-2-yl)benzamide

C24H18N4O3S — CID 71616538

IUPAC3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-N-(1,3-thiazol-2-yl)benzamide
SMILESCn1cc(-c2cc(C(=O)Nc3nccs3)ccc2Oc2ccccc2)c2cc[nH]c2c1=O
InChIInChI=1S/C24H18N4O3S/c1-28-14-19(17-9-10-25-21(17)23(28)30)18-13-15(22(29)27-24-26-11-12-32-24)7-8-20(18)31-16-5-3-2-4-6-16/h2-14,25H,1H3,(H,26,27,29)
InChIKeyHKDUIVVUNOECBQ-UHFFFAOYSA-N
MW442.50 g/mol
LogP5.03
Rot. Bonds5

About 3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-N-(1,3-thiazol-2-yl)benzamide

3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 71616538) has the molecular formula C24H18N4O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is 3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-N-(1,3-thiazol-2-yl)benzamide
PubChem CID71616538
Molecular FormulaC24H18N4O3S
Molecular Weight442.50 g/mol
Exact Mass442.11
IUPAC Name3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-N-(1,3-thiazol-2-yl)benzamide
SMILESCn1cc(-c2cc(C(=O)Nc3nccs3)ccc2Oc2ccccc2)c2cc[nH]c2c1=O
InChIInChI=1S/C24H18N4O3S/c1-28-14-19(17-9-10-25-21(17)23(28)30)18-13-15(22(29)27-24-26-11-12-32-24)7-8-20(18)31-16-5-3-2-4-6-16/h2-14,25H,1H3,(H,26,27,29)
InChIKeyHKDUIVVUNOECBQ-UHFFFAOYSA-N
XLogP5.03
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-N-(1,3-thiazol-2-yl)benzamide (CID 71616538) is 3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-N-(1,3-thiazol-2-yl)benzamide is Cn1cc(-c2cc(C(=O)Nc3nccs3)ccc2Oc2ccccc2)c2cc[nH]c2c1=O.
What is the InChIKey of 3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is HKDUIVVUNOECBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S/c1-28-14-19(17-9-10-25-21(17)23(28)30)18-13-15(22(29)27-24-26-11-12-32-24)7-8-20(18)31-16-5-3-2-4-6-16/h2-14,25H,1H3,(H,26,27,29).
What are the key properties of 3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-N-(1,3-thiazol-2-yl)benzamide?
3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 442.50 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 71616538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).