1-adamantyl-(3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)methanone

C23H24N2OS2 — CID 3755990

IUPAC1-adamantyl-(3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)methanone
SMILESCc1cc(-c2cccs2)c2c(N)c(C(=O)C34CC5CC(CC(C5)C3)C4)sc2n1
InChIInChI=1S/C23H24N2OS2/c1-12-5-16(17-3-2-4-27-17)18-19(24)20(28-22(18)25-12)21(26)23-9-13-6-14(10-23)8-15(7-13)11-23/h2-5,13-15H,6-11,24H2,1H3
InChIKeyXFELMBBVOVPCIF-UHFFFAOYSA-N
MW408.59 g/mol
LogP6.31
Rot. Bonds3

About 1-adamantyl-(3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)methanone

1-adamantyl-(3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)methanone (PubChem CID 3755990) has the molecular formula C23H24N2OS2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-adamantyl-(3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)methanone.

Molecular Properties

Compound Name1-adamantyl-(3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)methanone
PubChem CID3755990
Molecular FormulaC23H24N2OS2
Molecular Weight408.59 g/mol
Exact Mass408.13
IUPAC Name1-adamantyl-(3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)methanone
SMILESCc1cc(-c2cccs2)c2c(N)c(C(=O)C34CC5CC(CC(C5)C3)C4)sc2n1
InChIInChI=1S/C23H24N2OS2/c1-12-5-16(17-3-2-4-27-17)18-19(24)20(28-22(18)25-12)21(26)23-9-13-6-14(10-23)8-15(7-13)11-23/h2-5,13-15H,6-11,24H2,1H3
InChIKeyXFELMBBVOVPCIF-UHFFFAOYSA-N
XLogP6.31
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-(3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)methanone?
The IUPAC name of 1-adamantyl-(3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)methanone (CID 3755990) is 1-adamantyl-(3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)methanone.
What is the SMILES notation for 1-adamantyl-(3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)methanone?
The canonical SMILES for 1-adamantyl-(3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)methanone is Cc1cc(-c2cccs2)c2c(N)c(C(=O)C34CC5CC(CC(C5)C3)C4)sc2n1.
What is the InChIKey of 1-adamantyl-(3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)methanone?
The InChIKey is XFELMBBVOVPCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2OS2/c1-12-5-16(17-3-2-4-27-17)18-19(24)20(28-22(18)25-12)21(26)23-9-13-6-14(10-23)8-15(7-13)11-23/h2-5,13-15H,6-11,24H2,1H3.
What are the key properties of 1-adamantyl-(3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)methanone?
1-adamantyl-(3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)methanone has a molecular weight of 408.59 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-(3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)methanone is sourced from PubChem (CID 3755990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).