(2,3-dimethylpiperazin-1-yl)-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone

C17H22N2O2S — CID 120570048

IUPAC(2,3-dimethylpiperazin-1-yl)-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
SMILESCOc1ccc2sc(C(=O)N3CCNC(C)C3C)c(C)c2c1
InChIInChI=1S/C17H22N2O2S/c1-10-14-9-13(21-4)5-6-15(14)22-16(10)17(20)19-8-7-18-11(2)12(19)3/h5-6,9,11-12,18H,7-8H2,1-4H3
InChIKeyGHYSXWIRQNLEOT-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.04
Rot. Bonds2

About (2,3-dimethylpiperazin-1-yl)-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone

(2,3-dimethylpiperazin-1-yl)-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone (PubChem CID 120570048) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is (2,3-dimethylpiperazin-1-yl)-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name(2,3-dimethylpiperazin-1-yl)-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
PubChem CID120570048
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name(2,3-dimethylpiperazin-1-yl)-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
SMILESCOc1ccc2sc(C(=O)N3CCNC(C)C3C)c(C)c2c1
InChIInChI=1S/C17H22N2O2S/c1-10-14-9-13(21-4)5-6-15(14)22-16(10)17(20)19-8-7-18-11(2)12(19)3/h5-6,9,11-12,18H,7-8H2,1-4H3
InChIKeyGHYSXWIRQNLEOT-UHFFFAOYSA-N
XLogP3.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylpiperazin-1-yl)-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone?
The IUPAC name of (2,3-dimethylpiperazin-1-yl)-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone (CID 120570048) is (2,3-dimethylpiperazin-1-yl)-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for (2,3-dimethylpiperazin-1-yl)-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone?
The canonical SMILES for (2,3-dimethylpiperazin-1-yl)-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone is COc1ccc2sc(C(=O)N3CCNC(C)C3C)c(C)c2c1.
What is the InChIKey of (2,3-dimethylpiperazin-1-yl)-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone?
The InChIKey is GHYSXWIRQNLEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-10-14-9-13(21-4)5-6-15(14)22-16(10)17(20)19-8-7-18-11(2)12(19)3/h5-6,9,11-12,18H,7-8H2,1-4H3.
What are the key properties of (2,3-dimethylpiperazin-1-yl)-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone?
(2,3-dimethylpiperazin-1-yl)-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone has a molecular weight of 318.44 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylpiperazin-1-yl)-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 120570048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).