(4-methoxyphenyl)-(2-pentyl-1-benzothiophen-3-yl)methanone

C21H22O2S — CID 134137271

IUPAC(4-methoxyphenyl)-(2-pentyl-1-benzothiophen-3-yl)methanone
SMILESCCCCCc1sc2ccccc2c1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H22O2S/c1-3-4-5-10-19-20(17-8-6-7-9-18(17)24-19)21(22)15-11-13-16(23-2)14-12-15/h6-9,11-14H,3-5,10H2,1-2H3
InChIKeyGGJMSWYYQFRHNN-UHFFFAOYSA-N
MW338.47 g/mol
LogP5.87
Rot. Bonds7

About (4-methoxyphenyl)-(2-pentyl-1-benzothiophen-3-yl)methanone

(4-methoxyphenyl)-(2-pentyl-1-benzothiophen-3-yl)methanone (PubChem CID 134137271) has the molecular formula C21H22O2S and a molecular weight of 338.47 g/mol. Its IUPAC name is (4-methoxyphenyl)-(2-pentyl-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-(2-pentyl-1-benzothiophen-3-yl)methanone
PubChem CID134137271
Molecular FormulaC21H22O2S
Molecular Weight338.47 g/mol
Exact Mass338.13
IUPAC Name(4-methoxyphenyl)-(2-pentyl-1-benzothiophen-3-yl)methanone
SMILESCCCCCc1sc2ccccc2c1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H22O2S/c1-3-4-5-10-19-20(17-8-6-7-9-18(17)24-19)21(22)15-11-13-16(23-2)14-12-15/h6-9,11-14H,3-5,10H2,1-2H3
InChIKeyGGJMSWYYQFRHNN-UHFFFAOYSA-N
XLogP5.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.47
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-(2-pentyl-1-benzothiophen-3-yl)methanone?
The IUPAC name of (4-methoxyphenyl)-(2-pentyl-1-benzothiophen-3-yl)methanone (CID 134137271) is (4-methoxyphenyl)-(2-pentyl-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for (4-methoxyphenyl)-(2-pentyl-1-benzothiophen-3-yl)methanone?
The canonical SMILES for (4-methoxyphenyl)-(2-pentyl-1-benzothiophen-3-yl)methanone is CCCCCc1sc2ccccc2c1C(=O)c1ccc(OC)cc1.
What is the InChIKey of (4-methoxyphenyl)-(2-pentyl-1-benzothiophen-3-yl)methanone?
The InChIKey is GGJMSWYYQFRHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2S/c1-3-4-5-10-19-20(17-8-6-7-9-18(17)24-19)21(22)15-11-13-16(23-2)14-12-15/h6-9,11-14H,3-5,10H2,1-2H3.
What are the key properties of (4-methoxyphenyl)-(2-pentyl-1-benzothiophen-3-yl)methanone?
(4-methoxyphenyl)-(2-pentyl-1-benzothiophen-3-yl)methanone has a molecular weight of 338.47 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-(2-pentyl-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 134137271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).