5-chloro-2-prop-2-enylthieno[2,3-d]pyrimidine

C9H7ClN2S — CID 175262126

IUPAC5-chloro-2-prop-2-enylthieno[2,3-d]pyrimidine
SMILESC=CCc1ncc2c(Cl)csc2n1
InChIInChI=1S/C9H7ClN2S/c1-2-3-8-11-4-6-7(10)5-13-9(6)12-8/h2,4-5H,1,3H2
InChIKeyPFQMMPWGRMCYGM-UHFFFAOYSA-N
MW210.69 g/mol
LogP3.07
Rot. Bonds2

About 5-chloro-2-prop-2-enylthieno[2,3-d]pyrimidine

5-chloro-2-prop-2-enylthieno[2,3-d]pyrimidine (PubChem CID 175262126) has the molecular formula C9H7ClN2S and a molecular weight of 210.69 g/mol. Its IUPAC name is 5-chloro-2-prop-2-enylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-prop-2-enylthieno[2,3-d]pyrimidine
PubChem CID175262126
Molecular FormulaC9H7ClN2S
Molecular Weight210.69 g/mol
Exact Mass210.00
IUPAC Name5-chloro-2-prop-2-enylthieno[2,3-d]pyrimidine
SMILESC=CCc1ncc2c(Cl)csc2n1
InChIInChI=1S/C9H7ClN2S/c1-2-3-8-11-4-6-7(10)5-13-9(6)12-8/h2,4-5H,1,3H2
InChIKeyPFQMMPWGRMCYGM-UHFFFAOYSA-N
XLogP3.07
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.69
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-chloro-2-prop-2-enylthieno[2,3-d]pyrimidine?
The IUPAC name of 5-chloro-2-prop-2-enylthieno[2,3-d]pyrimidine (CID 175262126) is 5-chloro-2-prop-2-enylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-chloro-2-prop-2-enylthieno[2,3-d]pyrimidine?
The canonical SMILES for 5-chloro-2-prop-2-enylthieno[2,3-d]pyrimidine is C=CCc1ncc2c(Cl)csc2n1.
What is the InChIKey of 5-chloro-2-prop-2-enylthieno[2,3-d]pyrimidine?
The InChIKey is PFQMMPWGRMCYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2S/c1-2-3-8-11-4-6-7(10)5-13-9(6)12-8/h2,4-5H,1,3H2.
What are the key properties of 5-chloro-2-prop-2-enylthieno[2,3-d]pyrimidine?
5-chloro-2-prop-2-enylthieno[2,3-d]pyrimidine has a molecular weight of 210.69 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-prop-2-enylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 175262126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).