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

C24H22ClFN4O3S — CID 59353994

IUPACmethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1-benzothiophene-2-carboxylate
SMILESCOCCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1ccc2sc(C(=O)OC)cc2c1
InChIInChI=1S/C24H22ClFN4O3S/c1-32-9-3-8-27-22-17(13-28-24(30-22)29-16-5-6-19(26)18(25)12-16)14-4-7-20-15(10-14)11-21(34-20)23(31)33-2/h4-7,10-13H,3,8-9H2,1-2H3,(H2,27,28,29,30)
InChIKeyRSCVPWRQRFUGQS-UHFFFAOYSA-N
MW500.98 g/mol
LogP6.13
Rot. Bonds9

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

methyl 5-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1-benzothiophene-2-carboxylate (PubChem CID 59353994) has the molecular formula C24H22ClFN4O3S and a molecular weight of 500.98 g/mol. Its IUPAC name is methyl 5-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1-benzothiophene-2-carboxylate
PubChem CID59353994
Molecular FormulaC24H22ClFN4O3S
Molecular Weight500.98 g/mol
Exact Mass500.11
IUPAC Namemethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1-benzothiophene-2-carboxylate
SMILESCOCCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1ccc2sc(C(=O)OC)cc2c1
InChIInChI=1S/C24H22ClFN4O3S/c1-32-9-3-8-27-22-17(13-28-24(30-22)29-16-5-6-19(26)18(25)12-16)14-4-7-20-15(10-14)11-21(34-20)23(31)33-2/h4-7,10-13H,3,8-9H2,1-2H3,(H2,27,28,29,30)
InChIKeyRSCVPWRQRFUGQS-UHFFFAOYSA-N
XLogP6.13
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.98
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1-benzothiophene-2-carboxylate (CID 59353994) is methyl 5-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1-benzothiophene-2-carboxylate is COCCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1ccc2sc(C(=O)OC)cc2c1.
What is the InChIKey of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1-benzothiophene-2-carboxylate?
The InChIKey is RSCVPWRQRFUGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O3S/c1-32-9-3-8-27-22-17(13-28-24(30-22)29-16-5-6-19(26)18(25)12-16)14-4-7-20-15(10-14)11-21(34-20)23(31)33-2/h4-7,10-13H,3,8-9H2,1-2H3,(H2,27,28,29,30).
What are the key properties of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1-benzothiophene-2-carboxylate?
methyl 5-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1-benzothiophene-2-carboxylate has a molecular weight of 500.98 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 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-(3-methoxypropylamino)pyrimidin-5-yl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 59353994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).