1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione

C18H15NO3S — CID 90371164

IUPAC1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione
SMILESCOc1cccnc1C(=O)CCC(=O)c1ccc2sccc2c1
InChIInChI=1S/C18H15NO3S/c1-22-16-3-2-9-19-18(16)15(21)6-5-14(20)12-4-7-17-13(11-12)8-10-23-17/h2-4,7-11H,5-6H2,1H3
InChIKeyZFAJBHROSPGNRT-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.15
Rot. Bonds6

About 1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione

1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione (PubChem CID 90371164) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione
PubChem CID90371164
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione
SMILESCOc1cccnc1C(=O)CCC(=O)c1ccc2sccc2c1
InChIInChI=1S/C18H15NO3S/c1-22-16-3-2-9-19-18(16)15(21)6-5-14(20)12-4-7-17-13(11-12)8-10-23-17/h2-4,7-11H,5-6H2,1H3
InChIKeyZFAJBHROSPGNRT-UHFFFAOYSA-N
XLogP4.15
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione?
The IUPAC name of 1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione (CID 90371164) is 1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione is COc1cccnc1C(=O)CCC(=O)c1ccc2sccc2c1.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione?
The InChIKey is ZFAJBHROSPGNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-22-16-3-2-9-19-18(16)15(21)6-5-14(20)12-4-7-17-13(11-12)8-10-23-17/h2-4,7-11H,5-6H2,1H3.
What are the key properties of 1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione?
1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione has a molecular weight of 325.39 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione is sourced from PubChem (CID 90371164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).