2-(1-chloroethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C16H15ClN2OS — CID 43084626

IUPAC2-(1-chloroethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(C(C)Cl)[nH]c(=O)c23)c(C)c1
InChIInChI=1S/C16H15ClN2OS/c1-8-4-5-11(9(2)6-8)12-7-21-16-13(12)15(20)18-14(19-16)10(3)17/h4-7,10H,1-3H3,(H,18,19,20)
InChIKeyIAFCYXQFTCSTPO-UHFFFAOYSA-N
MW318.83 g/mol
LogP4.57
Rot. Bonds2

About 2-(1-chloroethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-(1-chloroethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 43084626) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID43084626
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name2-(1-chloroethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(C(C)Cl)[nH]c(=O)c23)c(C)c1
InChIInChI=1S/C16H15ClN2OS/c1-8-4-5-11(9(2)6-8)12-7-21-16-13(12)15(20)18-14(19-16)10(3)17/h4-7,10H,1-3H3,(H,18,19,20)
InChIKeyIAFCYXQFTCSTPO-UHFFFAOYSA-N
XLogP4.57
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43084627
2-(chloromethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28830645
2-(1-chloroethyl)-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43084617
5-(2,4-dimethylphenyl)-2-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868331
5-(2-bromophenyl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43150223
2-(1-chloroethyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 43150203
5-(5-bromofuran-2-yl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 104653876
5-(2,4-dimethylphenyl)-2-[[[(2S)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93196192
5-(2,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868395
2-[(2,4-dichlorophenyl)methyl]-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868644
5-(2,4-dimethylphenyl)-2-propan-2-ylthieno[2,3-d][1,3]oxazin-4-one
CID 915989
3-[[5-(2,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoic acid
CID 28900696

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1-chloroethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 43084626) is 2-(1-chloroethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-chloroethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-chloroethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3nc(C(C)Cl)[nH]c(=O)c23)c(C)c1.
What is the InChIKey of 2-(1-chloroethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is IAFCYXQFTCSTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-8-4-5-11(9(2)6-8)12-7-21-16-13(12)15(20)18-14(19-16)10(3)17/h4-7,10H,1-3H3,(H,18,19,20).
What are the key properties of 2-(1-chloroethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-(1-chloroethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 318.83 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 43084626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).