3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-thieno[2,3-d]pyrimidine

C11H12N2S — CID 166658685

IUPAC3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-thieno[2,3-d]pyrimidine
SMILESC=C/C=C\N1Cc2ccsc2N=C1C
InChIInChI=1S/C11H12N2S/c1-3-4-6-13-8-10-5-7-14-11(10)12-9(13)2/h3-7H,1,8H2,2H3/b6-4-
InChIKeyCFLQWSLVRQMMCP-XQRVVYSFSA-N
MW204.30 g/mol
LogP3.31
Rot. Bonds2

About 3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-thieno[2,3-d]pyrimidine

3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-thieno[2,3-d]pyrimidine (PubChem CID 166658685) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-thieno[2,3-d]pyrimidine
PubChem CID166658685
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-thieno[2,3-d]pyrimidine
SMILESC=C/C=C\N1Cc2ccsc2N=C1C
InChIInChI=1S/C11H12N2S/c1-3-4-6-13-8-10-5-7-14-11(10)12-9(13)2/h3-7H,1,8H2,2H3/b6-4-
InChIKeyCFLQWSLVRQMMCP-XQRVVYSFSA-N
XLogP3.31
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-thieno[2,3-d]pyrimidine?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-thieno[2,3-d]pyrimidine (CID 166658685) is 3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-thieno[2,3-d]pyrimidine.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-thieno[2,3-d]pyrimidine?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-thieno[2,3-d]pyrimidine is C=C/C=C\N1Cc2ccsc2N=C1C.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-thieno[2,3-d]pyrimidine?
The InChIKey is CFLQWSLVRQMMCP-XQRVVYSFSA-N. The full InChI is InChI=1S/C11H12N2S/c1-3-4-6-13-8-10-5-7-14-11(10)12-9(13)2/h3-7H,1,8H2,2H3/b6-4-.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-thieno[2,3-d]pyrimidine?
3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-thieno[2,3-d]pyrimidine has a molecular weight of 204.30 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-thieno[2,3-d]pyrimidine is sourced from PubChem (CID 166658685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).