1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thian-3-amine

C13H17N3O2S — CID 66416465

IUPAC1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thian-3-amine
SMILESO=S1(=O)CCCC(NCc2c[nH]c3ncccc23)C1
InChIInChI=1S/C13H17N3O2S/c17-19(18)6-2-3-11(9-19)15-7-10-8-16-13-12(10)4-1-5-14-13/h1,4-5,8,11,15H,2-3,6-7,9H2,(H,14,16)
InChIKeyNZMXTUMVAYJQNX-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.23
Rot. Bonds3

About 1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thian-3-amine

1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thian-3-amine (PubChem CID 66416465) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thian-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thian-3-amine
PubChem CID66416465
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thian-3-amine
SMILESO=S1(=O)CCCC(NCc2c[nH]c3ncccc23)C1
InChIInChI=1S/C13H17N3O2S/c17-19(18)6-2-3-11(9-19)15-7-10-8-16-13-12(10)4-1-5-14-13/h1,4-5,8,11,15H,2-3,6-7,9H2,(H,14,16)
InChIKeyNZMXTUMVAYJQNX-UHFFFAOYSA-N
XLogP1.23
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thian-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thian-3-amine?
The IUPAC name of 1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thian-3-amine (CID 66416465) is 1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thian-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thian-3-amine?
The canonical SMILES for 1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thian-3-amine is O=S1(=O)CCCC(NCc2c[nH]c3ncccc23)C1.
What is the InChIKey of 1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thian-3-amine?
The InChIKey is NZMXTUMVAYJQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c17-19(18)6-2-3-11(9-19)15-7-10-8-16-13-12(10)4-1-5-14-13/h1,4-5,8,11,15H,2-3,6-7,9H2,(H,14,16).
What are the key properties of 1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thian-3-amine?
1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thian-3-amine has a molecular weight of 279.36 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thian-3-amine is sourced from PubChem (CID 66416465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).