2-amino-5-[5-(5-chlorocyclohexa-2,4-dien-1-yl)thiophen-2-yl]-3,5-dimethylimidazol-4-one

C15H16ClN3OS — CID 89247988

IUPAC2-amino-5-[5-(5-chlorocyclohexa-2,4-dien-1-yl)thiophen-2-yl]-3,5-dimethylimidazol-4-one
SMILESCN1C(=O)C(C)(c2ccc(C3C=CC=C(Cl)C3)s2)N=C1N
InChIInChI=1S/C15H16ClN3OS/c1-15(13(20)19(2)14(17)18-15)12-7-6-11(21-12)9-4-3-5-10(16)8-9/h3-7,9H,8H2,1-2H3,(H2,17,18)
InChIKeyNJWSZPBYQKUAHS-UHFFFAOYSA-N
MW321.83 g/mol
LogP2.92
Rot. Bonds2

About 2-amino-5-[5-(5-chlorocyclohexa-2,4-dien-1-yl)thiophen-2-yl]-3,5-dimethylimidazol-4-one

2-amino-5-[5-(5-chlorocyclohexa-2,4-dien-1-yl)thiophen-2-yl]-3,5-dimethylimidazol-4-one (PubChem CID 89247988) has the molecular formula C15H16ClN3OS and a molecular weight of 321.83 g/mol. Its IUPAC name is 2-amino-5-[5-(5-chlorocyclohexa-2,4-dien-1-yl)thiophen-2-yl]-3,5-dimethylimidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[5-(5-chlorocyclohexa-2,4-dien-1-yl)thiophen-2-yl]-3,5-dimethylimidazol-4-one
PubChem CID89247988
Molecular FormulaC15H16ClN3OS
Molecular Weight321.83 g/mol
Exact Mass321.07
IUPAC Name2-amino-5-[5-(5-chlorocyclohexa-2,4-dien-1-yl)thiophen-2-yl]-3,5-dimethylimidazol-4-one
SMILESCN1C(=O)C(C)(c2ccc(C3C=CC=C(Cl)C3)s2)N=C1N
InChIInChI=1S/C15H16ClN3OS/c1-15(13(20)19(2)14(17)18-15)12-7-6-11(21-12)9-4-3-5-10(16)8-9/h3-7,9H,8H2,1-2H3,(H2,17,18)
InChIKeyNJWSZPBYQKUAHS-UHFFFAOYSA-N
XLogP2.92
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[5-(5-chlorocyclohexa-2,4-dien-1-yl)thiophen-2-yl]-3,5-dimethylimidazol-4-one?
The IUPAC name of 2-amino-5-[5-(5-chlorocyclohexa-2,4-dien-1-yl)thiophen-2-yl]-3,5-dimethylimidazol-4-one (CID 89247988) is 2-amino-5-[5-(5-chlorocyclohexa-2,4-dien-1-yl)thiophen-2-yl]-3,5-dimethylimidazol-4-one.
What is the SMILES notation for 2-amino-5-[5-(5-chlorocyclohexa-2,4-dien-1-yl)thiophen-2-yl]-3,5-dimethylimidazol-4-one?
The canonical SMILES for 2-amino-5-[5-(5-chlorocyclohexa-2,4-dien-1-yl)thiophen-2-yl]-3,5-dimethylimidazol-4-one is CN1C(=O)C(C)(c2ccc(C3C=CC=C(Cl)C3)s2)N=C1N.
What is the InChIKey of 2-amino-5-[5-(5-chlorocyclohexa-2,4-dien-1-yl)thiophen-2-yl]-3,5-dimethylimidazol-4-one?
The InChIKey is NJWSZPBYQKUAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3OS/c1-15(13(20)19(2)14(17)18-15)12-7-6-11(21-12)9-4-3-5-10(16)8-9/h3-7,9H,8H2,1-2H3,(H2,17,18).
What are the key properties of 2-amino-5-[5-(5-chlorocyclohexa-2,4-dien-1-yl)thiophen-2-yl]-3,5-dimethylimidazol-4-one?
2-amino-5-[5-(5-chlorocyclohexa-2,4-dien-1-yl)thiophen-2-yl]-3,5-dimethylimidazol-4-one has a molecular weight of 321.83 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[5-(5-chlorocyclohexa-2,4-dien-1-yl)thiophen-2-yl]-3,5-dimethylimidazol-4-one is sourced from PubChem (CID 89247988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).