3-[2-(3-amino-4-chlorophenyl)acetyl]-6-chlorothiochromen-2-one

C17H11Cl2NO2S — CID 67007632

IUPAC3-[2-(3-amino-4-chlorophenyl)acetyl]-6-chlorothiochromen-2-one
SMILESNc1cc(CC(=O)c2cc3cc(Cl)ccc3sc2=O)ccc1Cl
InChIInChI=1S/C17H11Cl2NO2S/c18-11-2-4-16-10(7-11)8-12(17(22)23-16)15(21)6-9-1-3-13(19)14(20)5-9/h1-5,7-8H,6,20H2
InChIKeyQUPLQLQFQVUTJX-UHFFFAOYSA-N
MW364.25 g/mol
LogP4.58
Rot. Bonds3

About 3-[2-(3-amino-4-chlorophenyl)acetyl]-6-chlorothiochromen-2-one

3-[2-(3-amino-4-chlorophenyl)acetyl]-6-chlorothiochromen-2-one (PubChem CID 67007632) has the molecular formula C17H11Cl2NO2S and a molecular weight of 364.25 g/mol. Its IUPAC name is 3-[2-(3-amino-4-chlorophenyl)acetyl]-6-chlorothiochromen-2-one.

Molecular Properties

Compound Name3-[2-(3-amino-4-chlorophenyl)acetyl]-6-chlorothiochromen-2-one
PubChem CID67007632
Molecular FormulaC17H11Cl2NO2S
Molecular Weight364.25 g/mol
Exact Mass362.99
IUPAC Name3-[2-(3-amino-4-chlorophenyl)acetyl]-6-chlorothiochromen-2-one
SMILESNc1cc(CC(=O)c2cc3cc(Cl)ccc3sc2=O)ccc1Cl
InChIInChI=1S/C17H11Cl2NO2S/c18-11-2-4-16-10(7-11)8-12(17(22)23-16)15(21)6-9-1-3-13(19)14(20)5-9/h1-5,7-8H,6,20H2
InChIKeyQUPLQLQFQVUTJX-UHFFFAOYSA-N
XLogP4.58
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-4-chlorophenyl)acetyl]-6-chlorothiochromen-2-one?
The IUPAC name of 3-[2-(3-amino-4-chlorophenyl)acetyl]-6-chlorothiochromen-2-one (CID 67007632) is 3-[2-(3-amino-4-chlorophenyl)acetyl]-6-chlorothiochromen-2-one.
What is the SMILES notation for 3-[2-(3-amino-4-chlorophenyl)acetyl]-6-chlorothiochromen-2-one?
The canonical SMILES for 3-[2-(3-amino-4-chlorophenyl)acetyl]-6-chlorothiochromen-2-one is Nc1cc(CC(=O)c2cc3cc(Cl)ccc3sc2=O)ccc1Cl.
What is the InChIKey of 3-[2-(3-amino-4-chlorophenyl)acetyl]-6-chlorothiochromen-2-one?
The InChIKey is QUPLQLQFQVUTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO2S/c18-11-2-4-16-10(7-11)8-12(17(22)23-16)15(21)6-9-1-3-13(19)14(20)5-9/h1-5,7-8H,6,20H2.
What are the key properties of 3-[2-(3-amino-4-chlorophenyl)acetyl]-6-chlorothiochromen-2-one?
3-[2-(3-amino-4-chlorophenyl)acetyl]-6-chlorothiochromen-2-one has a molecular weight of 364.25 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-4-chlorophenyl)acetyl]-6-chlorothiochromen-2-one is sourced from PubChem (CID 67007632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).