6-(4-chlorophenyl)-3-prop-2-enyl-1H-thieno[2,3-d]pyrimidine-2,4-dione

C15H11ClN2O2S — CID 167495673

IUPAC6-(4-chlorophenyl)-3-prop-2-enyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESC=CCn1c(=O)[nH]c2sc(-c3ccc(Cl)cc3)cc2c1=O
InChIInChI=1S/C15H11ClN2O2S/c1-2-7-18-14(19)11-8-12(21-13(11)17-15(18)20)9-3-5-10(16)6-4-9/h2-6,8H,1,7H2,(H,17,20)
InChIKeyFRLPWCIQLLNTDH-UHFFFAOYSA-N
MW318.79 g/mol
LogP3.26
Rot. Bonds3

About 6-(4-chlorophenyl)-3-prop-2-enyl-1H-thieno[2,3-d]pyrimidine-2,4-dione

6-(4-chlorophenyl)-3-prop-2-enyl-1H-thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 167495673) has the molecular formula C15H11ClN2O2S and a molecular weight of 318.79 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-prop-2-enyl-1H-thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-prop-2-enyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID167495673
Molecular FormulaC15H11ClN2O2S
Molecular Weight318.79 g/mol
Exact Mass318.02
IUPAC Name6-(4-chlorophenyl)-3-prop-2-enyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESC=CCn1c(=O)[nH]c2sc(-c3ccc(Cl)cc3)cc2c1=O
InChIInChI=1S/C15H11ClN2O2S/c1-2-7-18-14(19)11-8-12(21-13(11)17-15(18)20)9-3-5-10(16)6-4-9/h2-6,8H,1,7H2,(H,17,20)
InChIKeyFRLPWCIQLLNTDH-UHFFFAOYSA-N
XLogP3.26
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-prop-2-enyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(4-chlorophenyl)-3-prop-2-enyl-1H-thieno[2,3-d]pyrimidine-2,4-dione (CID 167495673) is 6-(4-chlorophenyl)-3-prop-2-enyl-1H-thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(4-chlorophenyl)-3-prop-2-enyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(4-chlorophenyl)-3-prop-2-enyl-1H-thieno[2,3-d]pyrimidine-2,4-dione is C=CCn1c(=O)[nH]c2sc(-c3ccc(Cl)cc3)cc2c1=O.
What is the InChIKey of 6-(4-chlorophenyl)-3-prop-2-enyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is FRLPWCIQLLNTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2S/c1-2-7-18-14(19)11-8-12(21-13(11)17-15(18)20)9-3-5-10(16)6-4-9/h2-6,8H,1,7H2,(H,17,20).
What are the key properties of 6-(4-chlorophenyl)-3-prop-2-enyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
6-(4-chlorophenyl)-3-prop-2-enyl-1H-thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 318.79 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-prop-2-enyl-1H-thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 167495673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).