[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(1-methylazepan-1-ium-1-carbonyl)phenyl]methanone

C30H30NO3S+ — CID 163715409

IUPAC[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(1-methylazepan-1-ium-1-carbonyl)phenyl]methanone
SMILESCOc1ccc(-c2sc3ccccc3c2C(=O)c2ccc(C(=O)[N+]3(C)CCCCCC3)cc2)cc1
InChIInChI=1S/C30H30NO3S/c1-31(19-7-3-4-8-20-31)30(33)23-13-11-21(12-14-23)28(32)27-25-9-5-6-10-26(25)35-29(27)22-15-17-24(34-2)18-16-22/h5-6,9-18H,3-4,7-8,19-20H2,1-2H3/q+1
InChIKeyMVBGRGUBBKFLGV-UHFFFAOYSA-N
MW484.64 g/mol
LogP6.97
Rot. Bonds5

About [2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(1-methylazepan-1-ium-1-carbonyl)phenyl]methanone

[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(1-methylazepan-1-ium-1-carbonyl)phenyl]methanone (PubChem CID 163715409) has the molecular formula C30H30NO3S+ and a molecular weight of 484.64 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(1-methylazepan-1-ium-1-carbonyl)phenyl]methanone.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(1-methylazepan-1-ium-1-carbonyl)phenyl]methanone
PubChem CID163715409
Molecular FormulaC30H30NO3S+
Molecular Weight484.64 g/mol
Exact Mass484.19
IUPAC Name[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(1-methylazepan-1-ium-1-carbonyl)phenyl]methanone
SMILESCOc1ccc(-c2sc3ccccc3c2C(=O)c2ccc(C(=O)[N+]3(C)CCCCCC3)cc2)cc1
InChIInChI=1S/C30H30NO3S/c1-31(19-7-3-4-8-20-31)30(33)23-13-11-21(12-14-23)28(32)27-25-9-5-6-10-26(25)35-29(27)22-15-17-24(34-2)18-16-22/h5-6,9-18H,3-4,7-8,19-20H2,1-2H3/q+1
InChIKeyMVBGRGUBBKFLGV-UHFFFAOYSA-N
XLogP6.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(1-methylazepan-1-ium-1-carbonyl)phenyl]methanone?
The IUPAC name of [2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(1-methylazepan-1-ium-1-carbonyl)phenyl]methanone (CID 163715409) is [2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(1-methylazepan-1-ium-1-carbonyl)phenyl]methanone.
What is the SMILES notation for [2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(1-methylazepan-1-ium-1-carbonyl)phenyl]methanone?
The canonical SMILES for [2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(1-methylazepan-1-ium-1-carbonyl)phenyl]methanone is COc1ccc(-c2sc3ccccc3c2C(=O)c2ccc(C(=O)[N+]3(C)CCCCCC3)cc2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(1-methylazepan-1-ium-1-carbonyl)phenyl]methanone?
The InChIKey is MVBGRGUBBKFLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30NO3S/c1-31(19-7-3-4-8-20-31)30(33)23-13-11-21(12-14-23)28(32)27-25-9-5-6-10-26(25)35-29(27)22-15-17-24(34-2)18-16-22/h5-6,9-18H,3-4,7-8,19-20H2,1-2H3/q+1.
What are the key properties of [2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(1-methylazepan-1-ium-1-carbonyl)phenyl]methanone?
[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(1-methylazepan-1-ium-1-carbonyl)phenyl]methanone has a molecular weight of 484.64 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(1-methylazepan-1-ium-1-carbonyl)phenyl]methanone is sourced from PubChem (CID 163715409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).