2-(4-ethylpiperazine-1-carbonyl)-8-methylthieno[3,2-c]chromen-4-one

C19H20N2O3S — CID 5307947

IUPAC2-(4-ethylpiperazine-1-carbonyl)-8-methylthieno[3,2-c]chromen-4-one
SMILESCCN1CCN(C(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)CC1
InChIInChI=1S/C19H20N2O3S/c1-3-20-6-8-21(9-7-20)18(22)16-11-14-17(25-16)13-10-12(2)4-5-15(13)24-19(14)23/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyVRHNQUCADFQAGS-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.09
Rot. Bonds2

About 2-(4-ethylpiperazine-1-carbonyl)-8-methylthieno[3,2-c]chromen-4-one

2-(4-ethylpiperazine-1-carbonyl)-8-methylthieno[3,2-c]chromen-4-one (PubChem CID 5307947) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-(4-ethylpiperazine-1-carbonyl)-8-methylthieno[3,2-c]chromen-4-one.

Molecular Properties

Compound Name2-(4-ethylpiperazine-1-carbonyl)-8-methylthieno[3,2-c]chromen-4-one
PubChem CID5307947
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name2-(4-ethylpiperazine-1-carbonyl)-8-methylthieno[3,2-c]chromen-4-one
SMILESCCN1CCN(C(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)CC1
InChIInChI=1S/C19H20N2O3S/c1-3-20-6-8-21(9-7-20)18(22)16-11-14-17(25-16)13-10-12(2)4-5-15(13)24-19(14)23/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyVRHNQUCADFQAGS-UHFFFAOYSA-N
XLogP3.09
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazine-1-carbonyl)-8-methylthieno[3,2-c]chromen-4-one?
The IUPAC name of 2-(4-ethylpiperazine-1-carbonyl)-8-methylthieno[3,2-c]chromen-4-one (CID 5307947) is 2-(4-ethylpiperazine-1-carbonyl)-8-methylthieno[3,2-c]chromen-4-one.
What is the SMILES notation for 2-(4-ethylpiperazine-1-carbonyl)-8-methylthieno[3,2-c]chromen-4-one?
The canonical SMILES for 2-(4-ethylpiperazine-1-carbonyl)-8-methylthieno[3,2-c]chromen-4-one is CCN1CCN(C(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)CC1.
What is the InChIKey of 2-(4-ethylpiperazine-1-carbonyl)-8-methylthieno[3,2-c]chromen-4-one?
The InChIKey is VRHNQUCADFQAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-3-20-6-8-21(9-7-20)18(22)16-11-14-17(25-16)13-10-12(2)4-5-15(13)24-19(14)23/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of 2-(4-ethylpiperazine-1-carbonyl)-8-methylthieno[3,2-c]chromen-4-one?
2-(4-ethylpiperazine-1-carbonyl)-8-methylthieno[3,2-c]chromen-4-one has a molecular weight of 356.45 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazine-1-carbonyl)-8-methylthieno[3,2-c]chromen-4-one is sourced from PubChem (CID 5307947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).