[6-hydroxy-3-[4-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone

C24H21NO3S — CID 140896393

IUPAC[6-hydroxy-3-[4-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone
SMILESCNCCOc1ccc(-c2c(C(=O)c3ccccc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H21NO3S/c1-25-13-14-28-19-10-7-16(8-11-19)22-20-12-9-18(26)15-21(20)29-24(22)23(27)17-5-3-2-4-6-17/h2-12,15,25-26H,13-14H2,1H3
InChIKeyPAOJEHIFVLHVLQ-UHFFFAOYSA-N
MW403.50 g/mol
LogP5.10
Rot. Bonds7

About [6-hydroxy-3-[4-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone

[6-hydroxy-3-[4-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone (PubChem CID 140896393) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is [6-hydroxy-3-[4-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-hydroxy-3-[4-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone
PubChem CID140896393
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Name[6-hydroxy-3-[4-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone
SMILESCNCCOc1ccc(-c2c(C(=O)c3ccccc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H21NO3S/c1-25-13-14-28-19-10-7-16(8-11-19)22-20-12-9-18(26)15-21(20)29-24(22)23(27)17-5-3-2-4-6-17/h2-12,15,25-26H,13-14H2,1H3
InChIKeyPAOJEHIFVLHVLQ-UHFFFAOYSA-N
XLogP5.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 139404105
5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]thiophene-2-carboxylic acid
CID 139404172
4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 139404194
4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazol-3-one
CID 139404181
[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(4-methylphenyl)methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone
CID 158662486
[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 158334373
[6-hydroxy-3-[4-(2-hydroxyfuran-3-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone
CID 139404089
[6-hydroxy-3-[4-(3-hydroxyfuran-2-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone
CID 139404109
2-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-oxazole-5-carboxylic acid
CID 139403890
[3-[4-(4-aminofuran-3-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 139403880
[5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-thiazol-4-yl] formate
CID 153423206
3-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 139403964

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-3-[4-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone?
The IUPAC name of [6-hydroxy-3-[4-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone (CID 140896393) is [6-hydroxy-3-[4-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone.
What is the SMILES notation for [6-hydroxy-3-[4-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone?
The canonical SMILES for [6-hydroxy-3-[4-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone is CNCCOc1ccc(-c2c(C(=O)c3ccccc3)sc3cc(O)ccc23)cc1.
What is the InChIKey of [6-hydroxy-3-[4-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone?
The InChIKey is PAOJEHIFVLHVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3S/c1-25-13-14-28-19-10-7-16(8-11-19)22-20-12-9-18(26)15-21(20)29-24(22)23(27)17-5-3-2-4-6-17/h2-12,15,25-26H,13-14H2,1H3.
What are the key properties of [6-hydroxy-3-[4-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone?
[6-hydroxy-3-[4-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone has a molecular weight of 403.50 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-3-[4-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone is sourced from PubChem (CID 140896393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).