5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one

C24H22N2O3S — CID 127036770

IUPAC5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one
SMILESCN1CCN(C(=O)c2ccc(-c3ccc(-c4ccc5c(c4)COC5=O)s3)cc2)CC1
InChIInChI=1S/C24H22N2O3S/c1-25-10-12-26(13-11-25)23(27)17-4-2-16(3-5-17)21-8-9-22(30-21)18-6-7-20-19(14-18)15-29-24(20)28/h2-9,14H,10-13,15H2,1H3
InChIKeySBLPMTQVBIEFHT-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.14
Rot. Bonds3

About 5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one

5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one (PubChem CID 127036770) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one
PubChem CID127036770
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one
SMILESCN1CCN(C(=O)c2ccc(-c3ccc(-c4ccc5c(c4)COC5=O)s3)cc2)CC1
InChIInChI=1S/C24H22N2O3S/c1-25-10-12-26(13-11-25)23(27)17-4-2-16(3-5-17)21-8-9-22(30-21)18-6-7-20-19(14-18)15-29-24(20)28/h2-9,14H,10-13,15H2,1H3
InChIKeySBLPMTQVBIEFHT-UHFFFAOYSA-N
XLogP4.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(1-hydroxy-3H-2,1-benzoxaborol-4-yl)-5-methylsulfanylthiophen-2-yl]methanone
CID 90206890
4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
CID 127029491
[2-[5-(2-Morpholin-4-yl-2-oxoethyl)thiophen-2-yl]-2-oxoethyl] 2,4-dimethylbenzoate
CID 7874758
[2-[5-(2-Morpholin-4-yl-2-oxoethyl)thiophen-2-yl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7875101
Methyl 4-[[(3-phenylthiophene-2-carbonyl)amino]methyl]benzoate
CID 24684587
1,3-dimethyl-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 57392684
3-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
CID 127029490
Methyl 2-({[2-(dimethylamino)ethyl][(3-methyl-2-thienyl)methyl]amino}carbonyl)benzoate
CID 46992722
(3Z)-1-benzyl-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]pyrrolidin-2-one
CID 57396148
(3Z)-3-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]piperidin-2-one
CID 57399613
N-[3-(dimethylamino)propyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
CID 127026990
2-amino-N-[2-(dimethylamino)ethyl]-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
CID 127027947

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one (CID 127036770) is 5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one is CN1CCN(C(=O)c2ccc(-c3ccc(-c4ccc5c(c4)COC5=O)s3)cc2)CC1.
What is the InChIKey of 5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one?
The InChIKey is SBLPMTQVBIEFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-25-10-12-26(13-11-25)23(27)17-4-2-16(3-5-17)21-8-9-22(30-21)18-6-7-20-19(14-18)15-29-24(20)28/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one?
5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one has a molecular weight of 418.52 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]thiophen-2-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 127036770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).