1-(2-chloroethyl)thieno[3,2-d]pyrimidine-2,4-dione

C8H7ClN2O2S — CID 14672209

IUPAC1-(2-chloroethyl)thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCl)c2ccsc12
InChIInChI=1S/C8H7ClN2O2S/c9-2-3-11-5-1-4-14-6(5)7(12)10-8(11)13/h1,4H,2-3H2,(H,10,12,13)
InChIKeyVRWOIWSAAGCEPC-UHFFFAOYSA-N
MW230.68 g/mol
LogP0.99
Rot. Bonds2

About 1-(2-chloroethyl)thieno[3,2-d]pyrimidine-2,4-dione

1-(2-chloroethyl)thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 14672209) has the molecular formula C8H7ClN2O2S and a molecular weight of 230.68 g/mol. Its IUPAC name is 1-(2-chloroethyl)thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-chloroethyl)thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID14672209
Molecular FormulaC8H7ClN2O2S
Molecular Weight230.68 g/mol
Exact Mass229.99
IUPAC Name1-(2-chloroethyl)thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCl)c2ccsc12
InChIInChI=1S/C8H7ClN2O2S/c9-2-3-11-5-1-4-14-6(5)7(12)10-8(11)13/h1,4H,2-3H2,(H,10,12,13)
InChIKeyVRWOIWSAAGCEPC-UHFFFAOYSA-N
XLogP0.99
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.68
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(2-chloroethyl)thieno[3,2-d]pyrimidine-2,4-dione (CID 14672209) is 1-(2-chloroethyl)thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-chloroethyl)thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(2-chloroethyl)thieno[3,2-d]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCCl)c2ccsc12.
What is the InChIKey of 1-(2-chloroethyl)thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is VRWOIWSAAGCEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O2S/c9-2-3-11-5-1-4-14-6(5)7(12)10-8(11)13/h1,4H,2-3H2,(H,10,12,13).
What are the key properties of 1-(2-chloroethyl)thieno[3,2-d]pyrimidine-2,4-dione?
1-(2-chloroethyl)thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 230.68 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 14672209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).