N-[bis(4-methoxyphenyl)methyl]-2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxamide

C28H21BrClN3O3S — CID 86625358

IUPACN-[bis(4-methoxyphenyl)methyl]-2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxamide
SMILESCOc1ccc(C(NC(=O)c2cccc3sc(-c4nc(Cl)ncc4Br)cc23)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H21BrClN3O3S/c1-35-18-10-6-16(7-11-18)25(17-8-12-19(36-2)13-9-17)32-27(34)20-4-3-5-23-21(20)14-24(37-23)26-22(29)15-31-28(30)33-26/h3-15,25H,1-2H3,(H,32,34)
InChIKeyOSPBESXTTFIVNZ-UHFFFAOYSA-N
MW594.92 g/mol
LogP7.31
Rot. Bonds7

About N-[bis(4-methoxyphenyl)methyl]-2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxamide

N-[bis(4-methoxyphenyl)methyl]-2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxamide (PubChem CID 86625358) has the molecular formula C28H21BrClN3O3S and a molecular weight of 594.92 g/mol. Its IUPAC name is N-[bis(4-methoxyphenyl)methyl]-2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound NameN-[bis(4-methoxyphenyl)methyl]-2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxamide
PubChem CID86625358
Molecular FormulaC28H21BrClN3O3S
Molecular Weight594.92 g/mol
Exact Mass593.02
IUPAC NameN-[bis(4-methoxyphenyl)methyl]-2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxamide
SMILESCOc1ccc(C(NC(=O)c2cccc3sc(-c4nc(Cl)ncc4Br)cc23)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H21BrClN3O3S/c1-35-18-10-6-16(7-11-18)25(17-8-12-19(36-2)13-9-17)32-27(34)20-4-3-5-23-21(20)14-24(37-23)26-22(29)15-31-28(30)33-26/h3-15,25H,1-2H3,(H,32,34)
InChIKeyOSPBESXTTFIVNZ-UHFFFAOYSA-N
XLogP7.31
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.92
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[bis(4-methoxyphenyl)methyl]-2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxamide?
The IUPAC name of N-[bis(4-methoxyphenyl)methyl]-2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxamide (CID 86625358) is N-[bis(4-methoxyphenyl)methyl]-2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxamide.
What is the SMILES notation for N-[bis(4-methoxyphenyl)methyl]-2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxamide?
The canonical SMILES for N-[bis(4-methoxyphenyl)methyl]-2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxamide is COc1ccc(C(NC(=O)c2cccc3sc(-c4nc(Cl)ncc4Br)cc23)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[bis(4-methoxyphenyl)methyl]-2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxamide?
The InChIKey is OSPBESXTTFIVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrClN3O3S/c1-35-18-10-6-16(7-11-18)25(17-8-12-19(36-2)13-9-17)32-27(34)20-4-3-5-23-21(20)14-24(37-23)26-22(29)15-31-28(30)33-26/h3-15,25H,1-2H3,(H,32,34).
What are the key properties of N-[bis(4-methoxyphenyl)methyl]-2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxamide?
N-[bis(4-methoxyphenyl)methyl]-2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxamide has a molecular weight of 594.92 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(4-methoxyphenyl)methyl]-2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 86625358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).