3-amino-8-chlorothieno[3,4-c]chromen-4-one

C11H6ClNO2S — CID 22112750

IUPAC3-amino-8-chlorothieno[3,4-c]chromen-4-one
SMILESNc1scc2c1c(=O)oc1ccc(Cl)cc12
InChIInChI=1S/C11H6ClNO2S/c12-5-1-2-8-6(3-5)7-4-16-10(13)9(7)11(14)15-8/h1-4H,13H2
InChIKeyQKKDDUSYRAHJIH-UHFFFAOYSA-N
MW251.69 g/mol
LogP3.24
Rot. Bonds

About 3-amino-8-chlorothieno[3,4-c]chromen-4-one

3-amino-8-chlorothieno[3,4-c]chromen-4-one (PubChem CID 22112750) has the molecular formula C11H6ClNO2S and a molecular weight of 251.69 g/mol. Its IUPAC name is 3-amino-8-chlorothieno[3,4-c]chromen-4-one.

Molecular Properties

Compound Name3-amino-8-chlorothieno[3,4-c]chromen-4-one
PubChem CID22112750
Molecular FormulaC11H6ClNO2S
Molecular Weight251.69 g/mol
Exact Mass250.98
IUPAC Name3-amino-8-chlorothieno[3,4-c]chromen-4-one
SMILESNc1scc2c1c(=O)oc1ccc(Cl)cc12
InChIInChI=1S/C11H6ClNO2S/c12-5-1-2-8-6(3-5)7-4-16-10(13)9(7)11(14)15-8/h1-4H,13H2
InChIKeyQKKDDUSYRAHJIH-UHFFFAOYSA-N
XLogP3.24
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.69
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-8-chlorothieno[3,4-c]chromen-4-one?
The IUPAC name of 3-amino-8-chlorothieno[3,4-c]chromen-4-one (CID 22112750) is 3-amino-8-chlorothieno[3,4-c]chromen-4-one.
What is the SMILES notation for 3-amino-8-chlorothieno[3,4-c]chromen-4-one?
The canonical SMILES for 3-amino-8-chlorothieno[3,4-c]chromen-4-one is Nc1scc2c1c(=O)oc1ccc(Cl)cc12.
What is the InChIKey of 3-amino-8-chlorothieno[3,4-c]chromen-4-one?
The InChIKey is QKKDDUSYRAHJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClNO2S/c12-5-1-2-8-6(3-5)7-4-16-10(13)9(7)11(14)15-8/h1-4H,13H2.
What are the key properties of 3-amino-8-chlorothieno[3,4-c]chromen-4-one?
3-amino-8-chlorothieno[3,4-c]chromen-4-one has a molecular weight of 251.69 g/mol, XLogP of 3.24, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8-chlorothieno[3,4-c]chromen-4-one is sourced from PubChem (CID 22112750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).