[1-oxo-1-[3-(pyridin-2-ylsulfanylmethyl)anilino]propan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate

C23H20N4O3S — CID 167757002

IUPAC[1-oxo-1-[3-(pyridin-2-ylsulfanylmethyl)anilino]propan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCC(OC(=O)c1ccnc2[nH]ccc12)C(=O)Nc1cccc(CSc2ccccn2)c1
InChIInChI=1S/C23H20N4O3S/c1-15(30-23(29)19-9-12-26-21-18(19)8-11-25-21)22(28)27-17-6-4-5-16(13-17)14-31-20-7-2-3-10-24-20/h2-13,15H,14H2,1H3,(H,25,26)(H,27,28)
InChIKeyBPGMIUWIWAEMPX-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.43
Rot. Bonds7

About [1-oxo-1-[3-(pyridin-2-ylsulfanylmethyl)anilino]propan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate

[1-oxo-1-[3-(pyridin-2-ylsulfanylmethyl)anilino]propan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate (PubChem CID 167757002) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is [1-oxo-1-[3-(pyridin-2-ylsulfanylmethyl)anilino]propan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[3-(pyridin-2-ylsulfanylmethyl)anilino]propan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
PubChem CID167757002
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name[1-oxo-1-[3-(pyridin-2-ylsulfanylmethyl)anilino]propan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCC(OC(=O)c1ccnc2[nH]ccc12)C(=O)Nc1cccc(CSc2ccccn2)c1
InChIInChI=1S/C23H20N4O3S/c1-15(30-23(29)19-9-12-26-21-18(19)8-11-25-21)22(28)27-17-6-4-5-16(13-17)14-31-20-7-2-3-10-24-20/h2-13,15H,14H2,1H3,(H,25,26)(H,27,28)
InChIKeyBPGMIUWIWAEMPX-UHFFFAOYSA-N
XLogP4.43
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide
CID 47002665
[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
CID 167868823
1-[(3-propan-2-yloxyphenyl)methyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554852
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
CID 167909303
2-(2-fluorophenyl)sulfanyl-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide
CID 52803481
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide
CID 47091088
1-[1-(2-chlorophenyl)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554405
2-(2-oxopiperidin-1-yl)-2-phenyl-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide
CID 56577093
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554700
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 8707182
1-(2-fluorophenyl)ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
CID 167976274
2-(2,4-dioxopyrimidin-1-yl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide
CID 60608009

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[3-(pyridin-2-ylsulfanylmethyl)anilino]propan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The IUPAC name of [1-oxo-1-[3-(pyridin-2-ylsulfanylmethyl)anilino]propan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate (CID 167757002) is [1-oxo-1-[3-(pyridin-2-ylsulfanylmethyl)anilino]propan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate.
What is the SMILES notation for [1-oxo-1-[3-(pyridin-2-ylsulfanylmethyl)anilino]propan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The canonical SMILES for [1-oxo-1-[3-(pyridin-2-ylsulfanylmethyl)anilino]propan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate is CC(OC(=O)c1ccnc2[nH]ccc12)C(=O)Nc1cccc(CSc2ccccn2)c1.
What is the InChIKey of [1-oxo-1-[3-(pyridin-2-ylsulfanylmethyl)anilino]propan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The InChIKey is BPGMIUWIWAEMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-15(30-23(29)19-9-12-26-21-18(19)8-11-25-21)22(28)27-17-6-4-5-16(13-17)14-31-20-7-2-3-10-24-20/h2-13,15H,14H2,1H3,(H,25,26)(H,27,28).
What are the key properties of [1-oxo-1-[3-(pyridin-2-ylsulfanylmethyl)anilino]propan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
[1-oxo-1-[3-(pyridin-2-ylsulfanylmethyl)anilino]propan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate has a molecular weight of 432.51 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[3-(pyridin-2-ylsulfanylmethyl)anilino]propan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate is sourced from PubChem (CID 167757002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).