1-[3-[6-(2-methoxyethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone

C16H17N3O2S — CID 56908321

IUPAC1-[3-[6-(2-methoxyethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone
SMILESCOCCNc1cc(-c2ccsc2C(C)=O)c2cc[nH]c2n1
InChIInChI=1S/C16H17N3O2S/c1-10(20)15-11(4-8-22-15)13-9-14(17-6-7-21-2)19-16-12(13)3-5-18-16/h3-5,8-9H,6-7H2,1-2H3,(H2,17,18,19)
InChIKeyCGYVOOWIRVPDIR-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.55
Rot. Bonds6

About 1-[3-[6-(2-methoxyethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone

1-[3-[6-(2-methoxyethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 56908321) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-[3-[6-(2-methoxyethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-[6-(2-methoxyethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone
PubChem CID56908321
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name1-[3-[6-(2-methoxyethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone
SMILESCOCCNc1cc(-c2ccsc2C(C)=O)c2cc[nH]c2n1
InChIInChI=1S/C16H17N3O2S/c1-10(20)15-11(4-8-22-15)13-9-14(17-6-7-21-2)19-16-12(13)3-5-18-16/h3-5,8-9H,6-7H2,1-2H3,(H2,17,18,19)
InChIKeyCGYVOOWIRVPDIR-UHFFFAOYSA-N
XLogP3.55
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(2-methoxyethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[3-[6-(2-methoxyethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone (CID 56908321) is 1-[3-[6-(2-methoxyethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-[6-(2-methoxyethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-[6-(2-methoxyethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone is COCCNc1cc(-c2ccsc2C(C)=O)c2cc[nH]c2n1.
What is the InChIKey of 1-[3-[6-(2-methoxyethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone?
The InChIKey is CGYVOOWIRVPDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-10(20)15-11(4-8-22-15)13-9-14(17-6-7-21-2)19-16-12(13)3-5-18-16/h3-5,8-9H,6-7H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[3-[6-(2-methoxyethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone?
1-[3-[6-(2-methoxyethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 315.40 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(2-methoxyethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 56908321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).