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

C14H17ClFN3OS — CID 143795807

IUPAC2-chloro-N-[(3E,5Z)-4-fluoroocta-3,5-dien-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCC/C=C\C(F)=C/C(C)Nc1nc(Cl)nc2c1S(=O)CC2
InChIInChI=1S/C14H17ClFN3OS/c1-3-4-5-10(16)8-9(2)17-13-12-11(6-7-21(12)20)18-14(15)19-13/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,18,19)/b5-4-,10-8+
InChIKeySJJIUWYYRUUXFV-BTCMVDHLSA-N
MW329.83 g/mol
LogP3.41
Rot. Bonds5

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

2-chloro-N-[(3E,5Z)-4-fluoroocta-3,5-dien-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 143795807) has the molecular formula C14H17ClFN3OS and a molecular weight of 329.83 g/mol. Its IUPAC name is 2-chloro-N-[(3E,5Z)-4-fluoroocta-3,5-dien-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(3E,5Z)-4-fluoroocta-3,5-dien-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID143795807
Molecular FormulaC14H17ClFN3OS
Molecular Weight329.83 g/mol
Exact Mass329.08
IUPAC Name2-chloro-N-[(3E,5Z)-4-fluoroocta-3,5-dien-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCC/C=C\C(F)=C/C(C)Nc1nc(Cl)nc2c1S(=O)CC2
InChIInChI=1S/C14H17ClFN3OS/c1-3-4-5-10(16)8-9(2)17-13-12-11(6-7-21(12)20)18-14(15)19-13/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,18,19)/b5-4-,10-8+
InChIKeySJJIUWYYRUUXFV-BTCMVDHLSA-N
XLogP3.41
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.41
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-[(3E,5Z)-4-fluoroocta-3,5-dien-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[(3E,5Z)-4-fluoroocta-3,5-dien-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 143795807) is 2-chloro-N-[(3E,5Z)-4-fluoroocta-3,5-dien-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[(3E,5Z)-4-fluoroocta-3,5-dien-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[(3E,5Z)-4-fluoroocta-3,5-dien-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is CC/C=C\C(F)=C/C(C)Nc1nc(Cl)nc2c1S(=O)CC2.
What is the InChIKey of 2-chloro-N-[(3E,5Z)-4-fluoroocta-3,5-dien-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is SJJIUWYYRUUXFV-BTCMVDHLSA-N. The full InChI is InChI=1S/C14H17ClFN3OS/c1-3-4-5-10(16)8-9(2)17-13-12-11(6-7-21(12)20)18-14(15)19-13/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,18,19)/b5-4-,10-8+.
What are the key properties of 2-chloro-N-[(3E,5Z)-4-fluoroocta-3,5-dien-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-chloro-N-[(3E,5Z)-4-fluoroocta-3,5-dien-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 329.83 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3E,5Z)-4-fluoroocta-3,5-dien-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 143795807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).