1-[6-butanoyl-4-(2,3,3-trimethylthieno[2,3-g]indol-5-yl)-2-pyridinyl]butan-1-one

C26H28N2O2S — CID 157098581

IUPAC1-[6-butanoyl-4-(2,3,3-trimethylthieno[2,3-g]indol-5-yl)-2-pyridinyl]butan-1-one
SMILESCCCC(=O)c1cc(-c2cc3c(c4ccsc24)N=C(C)C3(C)C)cc(C(=O)CCC)n1
InChIInChI=1S/C26H28N2O2S/c1-6-8-22(29)20-12-16(13-21(28-20)23(30)9-7-2)18-14-19-24(17-10-11-31-25(17)18)27-15(3)26(19,4)5/h10-14H,6-9H2,1-5H3
InChIKeyZKWOZRZSSOTLGF-UHFFFAOYSA-N
MW432.59 g/mol
LogP7.31
Rot. Bonds7

About 1-[6-butanoyl-4-(2,3,3-trimethylthieno[2,3-g]indol-5-yl)-2-pyridinyl]butan-1-one

1-[6-butanoyl-4-(2,3,3-trimethylthieno[2,3-g]indol-5-yl)-2-pyridinyl]butan-1-one (PubChem CID 157098581) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-[6-butanoyl-4-(2,3,3-trimethylthieno[2,3-g]indol-5-yl)-2-pyridinyl]butan-1-one.

Molecular Properties

Compound Name1-[6-butanoyl-4-(2,3,3-trimethylthieno[2,3-g]indol-5-yl)-2-pyridinyl]butan-1-one
PubChem CID157098581
Molecular FormulaC26H28N2O2S
Molecular Weight432.59 g/mol
Exact Mass432.19
IUPAC Name1-[6-butanoyl-4-(2,3,3-trimethylthieno[2,3-g]indol-5-yl)-2-pyridinyl]butan-1-one
SMILESCCCC(=O)c1cc(-c2cc3c(c4ccsc24)N=C(C)C3(C)C)cc(C(=O)CCC)n1
InChIInChI=1S/C26H28N2O2S/c1-6-8-22(29)20-12-16(13-21(28-20)23(30)9-7-2)18-14-19-24(17-10-11-31-25(17)18)27-15(3)26(19,4)5/h10-14H,6-9H2,1-5H3
InChIKeyZKWOZRZSSOTLGF-UHFFFAOYSA-N
XLogP7.31
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[6-butanoyl-4-(2,3,3-trimethylthieno[2,3-g]indol-5-yl)-2-pyridinyl]butan-1-one 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-[6-butanoyl-4-(2,3,3-trimethylthieno[2,3-g]indol-5-yl)-2-pyridinyl]butan-1-one?
The IUPAC name of 1-[6-butanoyl-4-(2,3,3-trimethylthieno[2,3-g]indol-5-yl)-2-pyridinyl]butan-1-one (CID 157098581) is 1-[6-butanoyl-4-(2,3,3-trimethylthieno[2,3-g]indol-5-yl)-2-pyridinyl]butan-1-one.
What is the SMILES notation for 1-[6-butanoyl-4-(2,3,3-trimethylthieno[2,3-g]indol-5-yl)-2-pyridinyl]butan-1-one?
The canonical SMILES for 1-[6-butanoyl-4-(2,3,3-trimethylthieno[2,3-g]indol-5-yl)-2-pyridinyl]butan-1-one is CCCC(=O)c1cc(-c2cc3c(c4ccsc24)N=C(C)C3(C)C)cc(C(=O)CCC)n1.
What is the InChIKey of 1-[6-butanoyl-4-(2,3,3-trimethylthieno[2,3-g]indol-5-yl)-2-pyridinyl]butan-1-one?
The InChIKey is ZKWOZRZSSOTLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2S/c1-6-8-22(29)20-12-16(13-21(28-20)23(30)9-7-2)18-14-19-24(17-10-11-31-25(17)18)27-15(3)26(19,4)5/h10-14H,6-9H2,1-5H3.
What are the key properties of 1-[6-butanoyl-4-(2,3,3-trimethylthieno[2,3-g]indol-5-yl)-2-pyridinyl]butan-1-one?
1-[6-butanoyl-4-(2,3,3-trimethylthieno[2,3-g]indol-5-yl)-2-pyridinyl]butan-1-one has a molecular weight of 432.59 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-butanoyl-4-(2,3,3-trimethylthieno[2,3-g]indol-5-yl)-2-pyridinyl]butan-1-one is sourced from PubChem (CID 157098581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).