4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine

C16H13FN2S — CID 155049796

IUPAC4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESC=CC(C/C=C/F)c1ncnc2c1sc1ccccc12
InChIInChI=1S/C16H13FN2S/c1-2-11(6-5-9-17)14-16-15(19-10-18-14)12-7-3-4-8-13(12)20-16/h2-5,7-11H,1,6H2/b9-5+
InChIKeyHWABSGWQBDYZPL-WEVVVXLNSA-N
MW284.36 g/mol
LogP4.99
Rot. Bonds4

About 4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine

4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 155049796) has the molecular formula C16H13FN2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID155049796
Molecular FormulaC16H13FN2S
Molecular Weight284.36 g/mol
Exact Mass284.08
IUPAC Name4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESC=CC(C/C=C/F)c1ncnc2c1sc1ccccc12
InChIInChI=1S/C16H13FN2S/c1-2-11(6-5-9-17)14-16-15(19-10-18-14)12-7-3-4-8-13(12)20-16/h2-5,7-11H,1,6H2/b9-5+
InChIKeyHWABSGWQBDYZPL-WEVVVXLNSA-N
XLogP4.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sgc-stk17B-1
CID 145994861
Benzothieno[3,2-d]pyrimidine deriv. 51
CID 5328399
Benzothieno[3,2-d]pyrimidine deriv. 52
CID 5328400
6-Phenyl-thieno[3,2-d]pyrimidin-4-ylamine
CID 11499583
Benzothieno[3,2-d]pyrimidine deriv. 58
CID 5328406
Benzothieno[3,2-d]pyrimidine deriv. 59
CID 5328407
Benzothieno[3,2-d]pyrimidine deriv. 60
CID 5328408
12-Benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 25190904
N,N-dimethyl-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 9280527
7-Methylpyrido[2,3]thieno[2,4-d]pyrimidin-4-amine
CID 657967
N,N-dimethyl-4-(5-methyl-2-pyridinyl)thieno[3,2-d]pyrimidin-2-amine
CID 9900111
4-Aminobenzothienopyrimidine
CID 10104270

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 155049796) is 4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine is C=CC(C/C=C/F)c1ncnc2c1sc1ccccc12.
What is the InChIKey of 4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is HWABSGWQBDYZPL-WEVVVXLNSA-N. The full InChI is InChI=1S/C16H13FN2S/c1-2-11(6-5-9-17)14-16-15(19-10-18-14)12-7-3-4-8-13(12)20-16/h2-5,7-11H,1,6H2/b9-5+.
What are the key properties of 4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?
4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 284.36 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 155049796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).