N-[1-(1-adamantyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide

C24H27N3OS — CID 50800554

IUPACN-[1-(1-adamantyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCC(NC(=O)c1sc2ncccc2c1-n1cccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H27N3OS/c1-15(24-12-16-9-17(13-24)11-18(10-16)14-24)26-22(28)21-20(27-7-2-3-8-27)19-5-4-6-25-23(19)29-21/h2-8,15-18H,9-14H2,1H3,(H,26,28)
InChIKeyPIHLGEHLQVGVDC-UHFFFAOYSA-N
MW405.57 g/mol
LogP5.42
Rot. Bonds4

About N-[1-(1-adamantyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide

N-[1-(1-adamantyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 50800554) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID50800554
Molecular FormulaC24H27N3OS
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC NameN-[1-(1-adamantyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCC(NC(=O)c1sc2ncccc2c1-n1cccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H27N3OS/c1-15(24-12-16-9-17(13-24)11-18(10-16)14-24)26-22(28)21-20(27-7-2-3-8-27)19-5-4-6-25-23(19)29-21/h2-8,15-18H,9-14H2,1H3,(H,26,28)
InChIKeyPIHLGEHLQVGVDC-UHFFFAOYSA-N
XLogP5.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.57
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide (CID 50800554) is N-[1-(1-adamantyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide is CC(NC(=O)c1sc2ncccc2c1-n1cccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is PIHLGEHLQVGVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3OS/c1-15(24-12-16-9-17(13-24)11-18(10-16)14-24)26-22(28)21-20(27-7-2-3-8-27)19-5-4-6-25-23(19)29-21/h2-8,15-18H,9-14H2,1H3,(H,26,28).
What are the key properties of N-[1-(1-adamantyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
N-[1-(1-adamantyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 405.57 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 50800554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).