3-ethyl-4-(7-hydroxy-1-benzothiophene-5-carbonyl)-1-methylpiperazin-2-one

C16H18N2O3S — CID 166245009

IUPAC3-ethyl-4-(7-hydroxy-1-benzothiophene-5-carbonyl)-1-methylpiperazin-2-one
SMILESCCC1C(=O)N(C)CCN1C(=O)c1cc(O)c2sccc2c1
InChIInChI=1S/C16H18N2O3S/c1-3-12-16(21)17(2)5-6-18(12)15(20)11-8-10-4-7-22-14(10)13(19)9-11/h4,7-9,12,19H,3,5-6H2,1-2H3
InChIKeyNXTSBAJGKFBOOL-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.30
Rot. Bonds2

About 3-ethyl-4-(7-hydroxy-1-benzothiophene-5-carbonyl)-1-methylpiperazin-2-one

3-ethyl-4-(7-hydroxy-1-benzothiophene-5-carbonyl)-1-methylpiperazin-2-one (PubChem CID 166245009) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-ethyl-4-(7-hydroxy-1-benzothiophene-5-carbonyl)-1-methylpiperazin-2-one.

Molecular Properties

Compound Name3-ethyl-4-(7-hydroxy-1-benzothiophene-5-carbonyl)-1-methylpiperazin-2-one
PubChem CID166245009
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name3-ethyl-4-(7-hydroxy-1-benzothiophene-5-carbonyl)-1-methylpiperazin-2-one
SMILESCCC1C(=O)N(C)CCN1C(=O)c1cc(O)c2sccc2c1
InChIInChI=1S/C16H18N2O3S/c1-3-12-16(21)17(2)5-6-18(12)15(20)11-8-10-4-7-22-14(10)13(19)9-11/h4,7-9,12,19H,3,5-6H2,1-2H3
InChIKeyNXTSBAJGKFBOOL-UHFFFAOYSA-N
XLogP2.30
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(7-hydroxy-1-benzothiophene-5-carbonyl)-1-methylpiperazin-2-one?
The IUPAC name of 3-ethyl-4-(7-hydroxy-1-benzothiophene-5-carbonyl)-1-methylpiperazin-2-one (CID 166245009) is 3-ethyl-4-(7-hydroxy-1-benzothiophene-5-carbonyl)-1-methylpiperazin-2-one.
What is the SMILES notation for 3-ethyl-4-(7-hydroxy-1-benzothiophene-5-carbonyl)-1-methylpiperazin-2-one?
The canonical SMILES for 3-ethyl-4-(7-hydroxy-1-benzothiophene-5-carbonyl)-1-methylpiperazin-2-one is CCC1C(=O)N(C)CCN1C(=O)c1cc(O)c2sccc2c1.
What is the InChIKey of 3-ethyl-4-(7-hydroxy-1-benzothiophene-5-carbonyl)-1-methylpiperazin-2-one?
The InChIKey is NXTSBAJGKFBOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-3-12-16(21)17(2)5-6-18(12)15(20)11-8-10-4-7-22-14(10)13(19)9-11/h4,7-9,12,19H,3,5-6H2,1-2H3.
What are the key properties of 3-ethyl-4-(7-hydroxy-1-benzothiophene-5-carbonyl)-1-methylpiperazin-2-one?
3-ethyl-4-(7-hydroxy-1-benzothiophene-5-carbonyl)-1-methylpiperazin-2-one has a molecular weight of 318.40 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(7-hydroxy-1-benzothiophene-5-carbonyl)-1-methylpiperazin-2-one is sourced from PubChem (CID 166245009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).