(E)-1-(4-ethylpiperazin-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]prop-2-en-1-one

C33H32FN5O2S — CID 89053092

About (E)-1-(4-ethylpiperazin-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]prop-2-en-1-one

(E)-1-(4-ethylpiperazin-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]prop-2-en-1-one (PubChem CID 89053092) has the molecular formula C33H32FN5O2S and a molecular weight of 581.72 g/mol. Its IUPAC name is (E)-1-(4-ethylpiperazin-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-ethylpiperazin-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]prop-2-en-1-one
• PubChem CID: 89053092
• Molecular Formula: C33H32FN5O2S
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.23
• IUPAC Name: (E)-1-(4-ethylpiperazin-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]prop-2-en-1-one
• SMILES: CCN1CCN(C(=O)/C=C/c2ccc3c(c2)sc2ncnc(Nc4ccc(OCc5cccc(F)c5)c(C)c4)c23)CC1
• InChI: InChI=1S/C33H32FN5O2S/c1-3-38-13-15-39(16-14-38)30(40)12-8-23-7-10-27-29(19-23)42-33-31(27)32(35-21-36-33)37-26-9-11-28(22(2)17-26)41-20-24-5-4-6-25(34)18-24/h4-12,17-19,21H,3,13-16,20H2,1-2H3,(H,35,36,37)/b12-8+
• InChIKey: RYNSHRLYMVVDLF-XYOKQWHBSA-N
• XLogP: 6.79
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-ethylpiperazin-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-(4-ethylpiperazin-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]prop-2-en-1-one (CID 89053092) is (E)-1-(4-ethylpiperazin-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(4-ethylpiperazin-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(4-ethylpiperazin-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]prop-2-en-1-one is CCN1CCN(C(=O)/C=C/c2ccc3c(c2)sc2ncnc(Nc4ccc(OCc5cccc(F)c5)c(C)c4)c23)CC1.

What is the InChIKey of (E)-1-(4-ethylpiperazin-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]prop-2-en-1-one?

The InChIKey is RYNSHRLYMVVDLF-XYOKQWHBSA-N. The full InChI is InChI=1S/C33H32FN5O2S/c1-3-38-13-15-39(16-14-38)30(40)12-8-23-7-10-27-29(19-23)42-33-31(27)32(35-21-36-33)37-26-9-11-28(22(2)17-26)41-20-24-5-4-6-25(34)18-24/h4-12,17-19,21H,3,13-16,20H2,1-2H3,(H,35,36,37)/b12-8+.

What are the key properties of (E)-1-(4-ethylpiperazin-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]prop-2-en-1-one?

(E)-1-(4-ethylpiperazin-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]prop-2-en-1-one has a molecular weight of 581.72 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-ethylpiperazin-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]prop-2-en-1-one is sourced from PubChem (CID 89053092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).