furan-2-yl-[4-[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]piperazin-1-yl]methanone

C26H24N2O3S — CID 110498474

IUPACfuran-2-yl-[4-[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]piperazin-1-yl]methanone
SMILESCc1ccc(Cc2c(C(=O)N3CCN(C(=O)c4ccco4)CC3)sc3ccccc23)cc1
InChIInChI=1S/C26H24N2O3S/c1-18-8-10-19(11-9-18)17-21-20-5-2-3-7-23(20)32-24(21)26(30)28-14-12-27(13-15-28)25(29)22-6-4-16-31-22/h2-11,16H,12-15,17H2,1H3
InChIKeyUJSFVVFAVOPCSO-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.99
Rot. Bonds4

About furan-2-yl-[4-[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]piperazin-1-yl]methanone

furan-2-yl-[4-[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]piperazin-1-yl]methanone (PubChem CID 110498474) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is furan-2-yl-[4-[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[4-[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]piperazin-1-yl]methanone
PubChem CID110498474
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Namefuran-2-yl-[4-[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]piperazin-1-yl]methanone
SMILESCc1ccc(Cc2c(C(=O)N3CCN(C(=O)c4ccco4)CC3)sc3ccccc23)cc1
InChIInChI=1S/C26H24N2O3S/c1-18-8-10-19(11-9-18)17-21-20-5-2-3-7-23(20)32-24(21)26(30)28-14-12-27(13-15-28)25(29)22-6-4-16-31-22/h2-11,16H,12-15,17H2,1H3
InChIKeyUJSFVVFAVOPCSO-UHFFFAOYSA-N
XLogP4.99
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-[3-[(4-methylphenyl)methyl]-1-benzothiophen-2-yl]methanone
CID 110498424
(3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297279
3-[(4-methylphenyl)methyl]-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
CID 110498452
[4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 91633224
3-[(4-methylphenyl)methyl]-N-propyl-1-benzothiophene-2-carboxamide
CID 110496960
N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500598
[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 38911085
3-[(4-methylphenyl)methyl]-N-(4-pyrrolidin-1-ylbutyl)-1-benzothiophene-2-carboxamide
CID 110497025
[4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 46321786
[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 30339776
furan-2-yl-[4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone
CID 34470311
3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500632

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[4-[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of furan-2-yl-[4-[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]piperazin-1-yl]methanone (CID 110498474) is furan-2-yl-[4-[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[4-[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for furan-2-yl-[4-[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]piperazin-1-yl]methanone is Cc1ccc(Cc2c(C(=O)N3CCN(C(=O)c4ccco4)CC3)sc3ccccc23)cc1.
What is the InChIKey of furan-2-yl-[4-[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]piperazin-1-yl]methanone?
The InChIKey is UJSFVVFAVOPCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-18-8-10-19(11-9-18)17-21-20-5-2-3-7-23(20)32-24(21)26(30)28-14-12-27(13-15-28)25(29)22-6-4-16-31-22/h2-11,16H,12-15,17H2,1H3.
What are the key properties of furan-2-yl-[4-[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]piperazin-1-yl]methanone?
furan-2-yl-[4-[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]piperazin-1-yl]methanone has a molecular weight of 444.56 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[4-[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 110498474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).