2-(1-benzothiophen-3-yl)-1-pyrimidin-4-ylethanone

C14H10N2OS — CID 63988936

IUPAC2-(1-benzothiophen-3-yl)-1-pyrimidin-4-ylethanone
SMILESO=C(Cc1csc2ccccc12)c1ccncn1
InChIInChI=1S/C14H10N2OS/c17-13(12-5-6-15-9-16-12)7-10-8-18-14-4-2-1-3-11(10)14/h1-6,8-9H,7H2
InChIKeySMMIFHKTMJIALC-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.12
Rot. Bonds3

About 2-(1-benzothiophen-3-yl)-1-pyrimidin-4-ylethanone

2-(1-benzothiophen-3-yl)-1-pyrimidin-4-ylethanone (PubChem CID 63988936) has the molecular formula C14H10N2OS and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-1-pyrimidin-4-ylethanone.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-1-pyrimidin-4-ylethanone
PubChem CID63988936
Molecular FormulaC14H10N2OS
Molecular Weight254.31 g/mol
Exact Mass254.05
IUPAC Name2-(1-benzothiophen-3-yl)-1-pyrimidin-4-ylethanone
SMILESO=C(Cc1csc2ccccc12)c1ccncn1
InChIInChI=1S/C14H10N2OS/c17-13(12-5-6-15-9-16-12)7-10-8-18-14-4-2-1-3-11(10)14/h1-6,8-9H,7H2
InChIKeySMMIFHKTMJIALC-UHFFFAOYSA-N
XLogP3.12
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-benzothiophen-3-yl)-1-(1-methylimidazol-4-yl)ethanone
CID 114023138
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CID 105085021
2-(1-benzothiophen-3-yl)-1-(2,6-dimethyl-4-pyridinyl)ethanone
CID 107502507
2-(1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)ethanone
CID 81491388
1-[4-(aminomethyl)phenyl]-2-(1-benzothiophen-3-yl)ethanone
CID 116548203
1-(5-amino-1H-pyrazol-4-yl)-2-(1-benzothiophen-3-yl)ethanone
CID 65360118
2-(1-benzothiophen-3-yl)-1-(2,3,4-trifluorophenyl)ethanone
CID 114965639
2-(1-benzothiophen-3-yl)-1-pyrazolo[1,5-a]pyridin-3-ylethanone
CID 103124123
2-(1-benzothiophen-3-yl)-1-cyclooctylethanone
CID 80602136
2-(1-benzothiophen-3-yl)-1-(2-chloro-3-methylphenyl)ethanone
CID 114965661
2-(1-benzothiophen-3-yl)-1-(cyclohepten-1-yl)ethanone
CID 103450421
6-(1-benzothiophen-3-yl)hexane-2,3,5-trione
CID 59961659

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-1-pyrimidin-4-ylethanone?
The IUPAC name of 2-(1-benzothiophen-3-yl)-1-pyrimidin-4-ylethanone (CID 63988936) is 2-(1-benzothiophen-3-yl)-1-pyrimidin-4-ylethanone.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-1-pyrimidin-4-ylethanone?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-1-pyrimidin-4-ylethanone is O=C(Cc1csc2ccccc12)c1ccncn1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-1-pyrimidin-4-ylethanone?
The InChIKey is SMMIFHKTMJIALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2OS/c17-13(12-5-6-15-9-16-12)7-10-8-18-14-4-2-1-3-11(10)14/h1-6,8-9H,7H2.
What are the key properties of 2-(1-benzothiophen-3-yl)-1-pyrimidin-4-ylethanone?
2-(1-benzothiophen-3-yl)-1-pyrimidin-4-ylethanone has a molecular weight of 254.31 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-1-pyrimidin-4-ylethanone is sourced from PubChem (CID 63988936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).