[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C23H30N2O3S — CID 55372010

IUPAC[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cc4c(s3)CCC(C)C4)CC2)cc1OC
InChIInChI=1S/C23H30N2O3S/c1-16-4-7-21-18(12-16)14-22(29-21)23(26)25-10-8-24(9-11-25)15-17-5-6-19(27-2)20(13-17)28-3/h5-6,13-14,16H,4,7-12,15H2,1-3H3
InChIKeyQNOCSHICJXBVTK-UHFFFAOYSA-N
MW414.57 g/mol
LogP3.85
Rot. Bonds5

About [4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 55372010) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is [4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID55372010
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cc4c(s3)CCC(C)C4)CC2)cc1OC
InChIInChI=1S/C23H30N2O3S/c1-16-4-7-21-18(12-16)14-22(29-21)23(26)25-10-8-24(9-11-25)15-17-5-6-19(27-2)20(13-17)28-3/h5-6,13-14,16H,4,7-12,15H2,1-3H3
InChIKeyQNOCSHICJXBVTK-UHFFFAOYSA-N
XLogP3.85
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226422
[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9181332
(4-ethylpiperazin-1-yl)-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233412
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068
furan-2-yl-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 17432756
2-cyclopentyl-1-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 43057752
(2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366613
2-[2-methoxy-4-[[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]phenoxy]acetamide
CID 9090731
(4-benzylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 685910
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
(5R)-5-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 7815280
[4-(benzenesulfonyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 9368666

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 55372010) is [4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is COc1ccc(CN2CCN(C(=O)c3cc4c(s3)CCC(C)C4)CC2)cc1OC.
What is the InChIKey of [4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is QNOCSHICJXBVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-16-4-7-21-18(12-16)14-22(29-21)23(26)25-10-8-24(9-11-25)15-17-5-6-19(27-2)20(13-17)28-3/h5-6,13-14,16H,4,7-12,15H2,1-3H3.
What are the key properties of [4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 414.57 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 55372010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).