[3-oxo-3-(1-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate

C21H18N4OS3 — CID 155557507

IUPAC[3-oxo-3-(1-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate
SMILESO=C(CCSC(=S)NCc1cccnc1)c1cn(-c2cccs2)c2ncccc12
InChIInChI=1S/C21H18N4OS3/c26-18(7-11-29-21(27)24-13-15-4-1-8-22-12-15)17-14-25(19-6-3-10-28-19)20-16(17)5-2-9-23-20/h1-6,8-10,12,14H,7,11,13H2,(H,24,27)
InChIKeyUGLOCGAOEQEDFM-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.86
Rot. Bonds7

About [3-oxo-3-(1-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate

[3-oxo-3-(1-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 155557507) has the molecular formula C21H18N4OS3 and a molecular weight of 438.60 g/mol. Its IUPAC name is [3-oxo-3-(1-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name[3-oxo-3-(1-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID155557507
Molecular FormulaC21H18N4OS3
Molecular Weight438.60 g/mol
Exact Mass438.06
IUPAC Name[3-oxo-3-(1-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate
SMILESO=C(CCSC(=S)NCc1cccnc1)c1cn(-c2cccs2)c2ncccc12
InChIInChI=1S/C21H18N4OS3/c26-18(7-11-29-21(27)24-13-15-4-1-8-22-12-15)17-14-25(19-6-3-10-28-19)20-16(17)5-2-9-23-20/h1-6,8-10,12,14H,7,11,13H2,(H,24,27)
InChIKeyUGLOCGAOEQEDFM-UHFFFAOYSA-N
XLogP4.86
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-(1-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of [3-oxo-3-(1-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate (CID 155557507) is [3-oxo-3-(1-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for [3-oxo-3-(1-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for [3-oxo-3-(1-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate is O=C(CCSC(=S)NCc1cccnc1)c1cn(-c2cccs2)c2ncccc12.
What is the InChIKey of [3-oxo-3-(1-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is UGLOCGAOEQEDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS3/c26-18(7-11-29-21(27)24-13-15-4-1-8-22-12-15)17-14-25(19-6-3-10-28-19)20-16(17)5-2-9-23-20/h1-6,8-10,12,14H,7,11,13H2,(H,24,27).
What are the key properties of [3-oxo-3-(1-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate?
[3-oxo-3-(1-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 438.60 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-(1-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 155557507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).