2-chloro-N-[(2E,4Z)-3-fluorohexa-2,4-dienyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C12H13ClFN3OS — CID 143795789

IUPAC2-chloro-N-[(2E,4Z)-3-fluorohexa-2,4-dienyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESC/C=C\C(F)=C/CNc1nc(Cl)nc2c1S(=O)CC2
InChIInChI=1S/C12H13ClFN3OS/c1-2-3-8(14)4-6-15-11-10-9(5-7-19(10)18)16-12(13)17-11/h2-4H,5-7H2,1H3,(H,15,16,17)/b3-2-,8-4+
InChIKeyYPHMLTGDDKOMHX-SOBRUKQLSA-N
MW301.77 g/mol
LogP2.64
Rot. Bonds4

About 2-chloro-N-[(2E,4Z)-3-fluorohexa-2,4-dienyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-chloro-N-[(2E,4Z)-3-fluorohexa-2,4-dienyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 143795789) has the molecular formula C12H13ClFN3OS and a molecular weight of 301.77 g/mol. Its IUPAC name is 2-chloro-N-[(2E,4Z)-3-fluorohexa-2,4-dienyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(2E,4Z)-3-fluorohexa-2,4-dienyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID143795789
Molecular FormulaC12H13ClFN3OS
Molecular Weight301.77 g/mol
Exact Mass301.05
IUPAC Name2-chloro-N-[(2E,4Z)-3-fluorohexa-2,4-dienyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESC/C=C\C(F)=C/CNc1nc(Cl)nc2c1S(=O)CC2
InChIInChI=1S/C12H13ClFN3OS/c1-2-3-8(14)4-6-15-11-10-9(5-7-19(10)18)16-12(13)17-11/h2-4H,5-7H2,1H3,(H,15,16,17)/b3-2-,8-4+
InChIKeyYPHMLTGDDKOMHX-SOBRUKQLSA-N
XLogP2.64
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2E,4Z)-3-fluorohexa-2,4-dienyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[(2E,4Z)-3-fluorohexa-2,4-dienyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 143795789) is 2-chloro-N-[(2E,4Z)-3-fluorohexa-2,4-dienyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[(2E,4Z)-3-fluorohexa-2,4-dienyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[(2E,4Z)-3-fluorohexa-2,4-dienyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is C/C=C\C(F)=C/CNc1nc(Cl)nc2c1S(=O)CC2.
What is the InChIKey of 2-chloro-N-[(2E,4Z)-3-fluorohexa-2,4-dienyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is YPHMLTGDDKOMHX-SOBRUKQLSA-N. The full InChI is InChI=1S/C12H13ClFN3OS/c1-2-3-8(14)4-6-15-11-10-9(5-7-19(10)18)16-12(13)17-11/h2-4H,5-7H2,1H3,(H,15,16,17)/b3-2-,8-4+.
What are the key properties of 2-chloro-N-[(2E,4Z)-3-fluorohexa-2,4-dienyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-chloro-N-[(2E,4Z)-3-fluorohexa-2,4-dienyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 301.77 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2E,4Z)-3-fluorohexa-2,4-dienyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 143795789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).