[2-(4-methylphenyl)-1-benzothiophen-3-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone

C27H25NOS — CID 20682311

IUPAC[2-(4-methylphenyl)-1-benzothiophen-3-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
SMILESCc1ccc(-c2sc3ccccc3c2C(=O)c2ccc(CN3CCCC3)cc2)cc1
InChIInChI=1S/C27H25NOS/c1-19-8-12-22(13-9-19)27-25(23-6-2-3-7-24(23)30-27)26(29)21-14-10-20(11-15-21)18-28-16-4-5-17-28/h2-3,6-15H,4-5,16-18H2,1H3
InChIKeyVKADMJNGDYLWRP-UHFFFAOYSA-N
MW411.57 g/mol
LogP6.70
Rot. Bonds5

About [2-(4-methylphenyl)-1-benzothiophen-3-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone

[2-(4-methylphenyl)-1-benzothiophen-3-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone (PubChem CID 20682311) has the molecular formula C27H25NOS and a molecular weight of 411.57 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1-benzothiophen-3-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1-benzothiophen-3-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
PubChem CID20682311
Molecular FormulaC27H25NOS
Molecular Weight411.57 g/mol
Exact Mass411.17
IUPAC Name[2-(4-methylphenyl)-1-benzothiophen-3-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
SMILESCc1ccc(-c2sc3ccccc3c2C(=O)c2ccc(CN3CCCC3)cc2)cc1
InChIInChI=1S/C27H25NOS/c1-19-8-12-22(13-9-19)27-25(23-6-2-3-7-24(23)30-27)26(29)21-14-10-20(11-15-21)18-28-16-4-5-17-28/h2-3,6-15H,4-5,16-18H2,1H3
InChIKeyVKADMJNGDYLWRP-UHFFFAOYSA-N
XLogP6.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-1-benzothiophen-3-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone?
The IUPAC name of [2-(4-methylphenyl)-1-benzothiophen-3-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone (CID 20682311) is [2-(4-methylphenyl)-1-benzothiophen-3-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [2-(4-methylphenyl)-1-benzothiophen-3-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [2-(4-methylphenyl)-1-benzothiophen-3-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone is Cc1ccc(-c2sc3ccccc3c2C(=O)c2ccc(CN3CCCC3)cc2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-1-benzothiophen-3-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone?
The InChIKey is VKADMJNGDYLWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NOS/c1-19-8-12-22(13-9-19)27-25(23-6-2-3-7-24(23)30-27)26(29)21-14-10-20(11-15-21)18-28-16-4-5-17-28/h2-3,6-15H,4-5,16-18H2,1H3.
What are the key properties of [2-(4-methylphenyl)-1-benzothiophen-3-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone?
[2-(4-methylphenyl)-1-benzothiophen-3-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone has a molecular weight of 411.57 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-1-benzothiophen-3-yl]-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 20682311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).