5-amino-4-(3-chlorophenyl)-2-ethylthiophen-3-one

C12H12ClNOS — CID 23316189

IUPAC5-amino-4-(3-chlorophenyl)-2-ethylthiophen-3-one
SMILESCCC1SC(N)=C(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C12H12ClNOS/c1-2-9-11(15)10(12(14)16-9)7-4-3-5-8(13)6-7/h3-6,9H,2,14H2,1H3
InChIKeyOEXOTJPQDOVUGO-UHFFFAOYSA-N
MW253.75 g/mol
LogP3.06
Rot. Bonds2

About 5-amino-4-(3-chlorophenyl)-2-ethylthiophen-3-one

5-amino-4-(3-chlorophenyl)-2-ethylthiophen-3-one (PubChem CID 23316189) has the molecular formula C12H12ClNOS and a molecular weight of 253.75 g/mol. Its IUPAC name is 5-amino-4-(3-chlorophenyl)-2-ethylthiophen-3-one.

Molecular Properties

Compound Name5-amino-4-(3-chlorophenyl)-2-ethylthiophen-3-one
PubChem CID23316189
Molecular FormulaC12H12ClNOS
Molecular Weight253.75 g/mol
Exact Mass253.03
IUPAC Name5-amino-4-(3-chlorophenyl)-2-ethylthiophen-3-one
SMILESCCC1SC(N)=C(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C12H12ClNOS/c1-2-9-11(15)10(12(14)16-9)7-4-3-5-8(13)6-7/h3-6,9H,2,14H2,1H3
InChIKeyOEXOTJPQDOVUGO-UHFFFAOYSA-N
XLogP3.06
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3-chlorophenyl)-2-ethylthiophen-3-one?
The IUPAC name of 5-amino-4-(3-chlorophenyl)-2-ethylthiophen-3-one (CID 23316189) is 5-amino-4-(3-chlorophenyl)-2-ethylthiophen-3-one.
What is the SMILES notation for 5-amino-4-(3-chlorophenyl)-2-ethylthiophen-3-one?
The canonical SMILES for 5-amino-4-(3-chlorophenyl)-2-ethylthiophen-3-one is CCC1SC(N)=C(c2cccc(Cl)c2)C1=O.
What is the InChIKey of 5-amino-4-(3-chlorophenyl)-2-ethylthiophen-3-one?
The InChIKey is OEXOTJPQDOVUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNOS/c1-2-9-11(15)10(12(14)16-9)7-4-3-5-8(13)6-7/h3-6,9H,2,14H2,1H3.
What are the key properties of 5-amino-4-(3-chlorophenyl)-2-ethylthiophen-3-one?
5-amino-4-(3-chlorophenyl)-2-ethylthiophen-3-one has a molecular weight of 253.75 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3-chlorophenyl)-2-ethylthiophen-3-one is sourced from PubChem (CID 23316189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).