N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;methyl 1-[(E)-4-oxopent-2-enyl]piperidine-4-carboxylate

C28H32ClFN4O3S — CID 143775786

About N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;methyl 1-[(E)-4-oxopent-2-enyl]piperidine-4-carboxylate

N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;methyl 1-[(E)-4-oxopent-2-enyl]piperidine-4-carboxylate (PubChem CID 143775786) has the molecular formula C28H32ClFN4O3S and a molecular weight of 559.11 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;methyl 1-[(E)-4-oxopent-2-enyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;methyl 1-[(E)-4-oxopent-2-enyl]piperidine-4-carboxylate
• PubChem CID: 143775786
• Molecular Formula: C28H32ClFN4O3S
• Molecular Weight: 559.11 g/mol
• Exact Mass: 558.19
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;methyl 1-[(E)-4-oxopent-2-enyl]piperidine-4-carboxylate
• SMILES: COC(=O)C1CCN(C/C=C/C(C)=O)CC1.Fc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1Cl
• InChI: InChI=1S/C16H13ClFN3S.C12H19NO3/c17-11-7-9(5-6-12(11)18)21-15-14-10-3-1-2-4-13(10)22-16(14)20-8-19-15;1-10(14)4-3-7-13-8-5-11(6-9-13)12(15)16-2/h5-8H,1-4H2,(H,19,20,21);3-4,11H,5-9H2,1-2H3/b;4-3+
• InChIKey: HOBDQXCSLDZDSE-SCBDLNNBSA-N
• XLogP: 6.12
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.11
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;methyl 1-[(E)-4-oxopent-2-enyl]piperidine-4-carboxylate?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;methyl 1-[(E)-4-oxopent-2-enyl]piperidine-4-carboxylate (CID 143775786) is N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;methyl 1-[(E)-4-oxopent-2-enyl]piperidine-4-carboxylate.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;methyl 1-[(E)-4-oxopent-2-enyl]piperidine-4-carboxylate?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;methyl 1-[(E)-4-oxopent-2-enyl]piperidine-4-carboxylate is COC(=O)C1CCN(C/C=C/C(C)=O)CC1.Fc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1Cl.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;methyl 1-[(E)-4-oxopent-2-enyl]piperidine-4-carboxylate?

The InChIKey is HOBDQXCSLDZDSE-SCBDLNNBSA-N. The full InChI is InChI=1S/C16H13ClFN3S.C12H19NO3/c17-11-7-9(5-6-12(11)18)21-15-14-10-3-1-2-4-13(10)22-16(14)20-8-19-15;1-10(14)4-3-7-13-8-5-11(6-9-13)12(15)16-2/h5-8H,1-4H2,(H,19,20,21);3-4,11H,5-9H2,1-2H3/b;4-3+.

What are the key properties of N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;methyl 1-[(E)-4-oxopent-2-enyl]piperidine-4-carboxylate?

N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;methyl 1-[(E)-4-oxopent-2-enyl]piperidine-4-carboxylate has a molecular weight of 559.11 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;methyl 1-[(E)-4-oxopent-2-enyl]piperidine-4-carboxylate is sourced from PubChem (CID 143775786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).