methyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-benzothiophene-2-carboxylate

C24H20ClFN4O3S — CID 59354461

IUPACmethyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(-c3cnc(Nc4ccc(F)c(Cl)c4)nc3N3CCOCC3)ccc2s1
InChIInChI=1S/C24H20ClFN4O3S/c1-32-23(31)21-11-15-10-14(2-5-20(15)34-21)17-13-27-24(28-16-3-4-19(26)18(25)12-16)29-22(17)30-6-8-33-9-7-30/h2-5,10-13H,6-9H2,1H3,(H,27,28,29)
InChIKeyROYZKFSSUIIXDH-UHFFFAOYSA-N
MW498.97 g/mol
LogP5.52
Rot. Bonds5

About methyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-benzothiophene-2-carboxylate

methyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-benzothiophene-2-carboxylate (PubChem CID 59354461) has the molecular formula C24H20ClFN4O3S and a molecular weight of 498.97 g/mol. Its IUPAC name is methyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-benzothiophene-2-carboxylate
PubChem CID59354461
Molecular FormulaC24H20ClFN4O3S
Molecular Weight498.97 g/mol
Exact Mass498.09
IUPAC Namemethyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(-c3cnc(Nc4ccc(F)c(Cl)c4)nc3N3CCOCC3)ccc2s1
InChIInChI=1S/C24H20ClFN4O3S/c1-32-23(31)21-11-15-10-14(2-5-20(15)34-21)17-13-27-24(28-16-3-4-19(26)18(25)12-16)29-22(17)30-6-8-33-9-7-30/h2-5,10-13H,6-9H2,1H3,(H,27,28,29)
InChIKeyROYZKFSSUIIXDH-UHFFFAOYSA-N
XLogP5.52
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.97
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-benzothiophene-2-carboxylate (CID 59354461) is methyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(-c3cnc(Nc4ccc(F)c(Cl)c4)nc3N3CCOCC3)ccc2s1.
What is the InChIKey of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-benzothiophene-2-carboxylate?
The InChIKey is ROYZKFSSUIIXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O3S/c1-32-23(31)21-11-15-10-14(2-5-20(15)34-21)17-13-27-24(28-16-3-4-19(26)18(25)12-16)29-22(17)30-6-8-33-9-7-30/h2-5,10-13H,6-9H2,1H3,(H,27,28,29).
What are the key properties of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-benzothiophene-2-carboxylate?
methyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-benzothiophene-2-carboxylate has a molecular weight of 498.97 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 59354461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).