1-[6-[5-(5-acetyl-6-methyl-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-methyl-3-pyridinyl]ethanone

C29H24N2O2S2 — CID 118724503

IUPAC1-[6-[5-(5-acetyl-6-methyl-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-methyl-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(-c2sc3sc(-c4ccc(C(C)=O)c(C)n4)c(-c4ccccc4)c3c2C)nc1C
InChIInChI=1S/C29H24N2O2S2/c1-15-25-26(20-9-7-6-8-10-20)28(24-14-12-22(19(5)33)17(3)31-24)35-29(25)34-27(15)23-13-11-21(18(4)32)16(2)30-23/h6-14H,1-5H3
InChIKeyHXVYBSFJDQZOBV-UHFFFAOYSA-N
MW496.66 g/mol
LogP8.08
Rot. Bonds5

About 1-[6-[5-(5-acetyl-6-methyl-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-methyl-3-pyridinyl]ethanone

1-[6-[5-(5-acetyl-6-methyl-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-methyl-3-pyridinyl]ethanone (PubChem CID 118724503) has the molecular formula C29H24N2O2S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 1-[6-[5-(5-acetyl-6-methyl-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-methyl-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-[5-(5-acetyl-6-methyl-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-methyl-3-pyridinyl]ethanone
PubChem CID118724503
Molecular FormulaC29H24N2O2S2
Molecular Weight496.66 g/mol
Exact Mass496.13
IUPAC Name1-[6-[5-(5-acetyl-6-methyl-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-methyl-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(-c2sc3sc(-c4ccc(C(C)=O)c(C)n4)c(-c4ccccc4)c3c2C)nc1C
InChIInChI=1S/C29H24N2O2S2/c1-15-25-26(20-9-7-6-8-10-20)28(24-14-12-22(19(5)33)17(3)31-24)35-29(25)34-27(15)23-13-11-21(18(4)32)16(2)30-23/h6-14H,1-5H3
InChIKeyHXVYBSFJDQZOBV-UHFFFAOYSA-N
XLogP8.08
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-(5-acetyl-6-methyl-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-methyl-3-pyridinyl]ethanone?
The IUPAC name of 1-[6-[5-(5-acetyl-6-methyl-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-methyl-3-pyridinyl]ethanone (CID 118724503) is 1-[6-[5-(5-acetyl-6-methyl-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-methyl-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-[5-(5-acetyl-6-methyl-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-methyl-3-pyridinyl]ethanone?
The canonical SMILES for 1-[6-[5-(5-acetyl-6-methyl-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-methyl-3-pyridinyl]ethanone is CC(=O)c1ccc(-c2sc3sc(-c4ccc(C(C)=O)c(C)n4)c(-c4ccccc4)c3c2C)nc1C.
What is the InChIKey of 1-[6-[5-(5-acetyl-6-methyl-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-methyl-3-pyridinyl]ethanone?
The InChIKey is HXVYBSFJDQZOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O2S2/c1-15-25-26(20-9-7-6-8-10-20)28(24-14-12-22(19(5)33)17(3)31-24)35-29(25)34-27(15)23-13-11-21(18(4)32)16(2)30-23/h6-14H,1-5H3.
What are the key properties of 1-[6-[5-(5-acetyl-6-methyl-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-methyl-3-pyridinyl]ethanone?
1-[6-[5-(5-acetyl-6-methyl-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-methyl-3-pyridinyl]ethanone has a molecular weight of 496.66 g/mol, XLogP of 8.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-(5-acetyl-6-methyl-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-methyl-3-pyridinyl]ethanone is sourced from PubChem (CID 118724503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).