(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one

C23H23ClFN5OS — CID 25221099

IUPAC(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one
SMILESCN1CCC[C@H]1/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
InChIInChI=1S/C23H23ClFN5OS/c1-29-9-2-3-15(29)5-7-20(31)30-10-8-16-19(12-30)32-23-21(16)22(26-13-27-23)28-14-4-6-18(25)17(24)11-14/h4-7,11,13,15H,2-3,8-10,12H2,1H3,(H,26,27,28)/b7-5+/t15-/m0/s1
InChIKeyIHAMQXNCAXXWHB-ZKKXHLJNSA-N
MW471.99 g/mol
LogP4.76
Rot. Bonds4

About (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one

(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one (PubChem CID 25221099) has the molecular formula C23H23ClFN5OS and a molecular weight of 471.99 g/mol. Its IUPAC name is (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one
PubChem CID25221099
Molecular FormulaC23H23ClFN5OS
Molecular Weight471.99 g/mol
Exact Mass471.13
IUPAC Name(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one
SMILESCN1CCC[C@H]1/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
InChIInChI=1S/C23H23ClFN5OS/c1-29-9-2-3-15(29)5-7-20(31)30-10-8-16-19(12-30)32-23-21(16)22(26-13-27-23)28-14-4-6-18(25)17(24)11-14/h4-7,11,13,15H,2-3,8-10,12H2,1H3,(H,26,27,28)/b7-5+/t15-/m0/s1
InChIKeyIHAMQXNCAXXWHB-ZKKXHLJNSA-N
XLogP4.76
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one (CID 25221099) is (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one is CN1CCC[C@H]1/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1.
What is the InChIKey of (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one?
The InChIKey is IHAMQXNCAXXWHB-ZKKXHLJNSA-N. The full InChI is InChI=1S/C23H23ClFN5OS/c1-29-9-2-3-15(29)5-7-20(31)30-10-8-16-19(12-30)32-23-21(16)22(26-13-27-23)28-14-4-6-18(25)17(24)11-14/h4-7,11,13,15H,2-3,8-10,12H2,1H3,(H,26,27,28)/b7-5+/t15-/m0/s1.
What are the key properties of (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one?
(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one has a molecular weight of 471.99 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 25221099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).