N-[3-chloro-5-[3-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide

C24H18ClF3N2O5S2 — CID 121267171

IUPACN-[3-chloro-5-[3-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide
SMILESCOc1cc(OC(F)(F)F)cc(-c2cc(Cl)cc(NC(=O)c3cc4cc(NS(C)(=O)=O)ccc4s3)c2)c1
InChIInChI=1S/C24H18ClF3N2O5S2/c1-34-19-8-14(9-20(12-19)35-24(26,27)28)13-5-16(25)11-18(6-13)29-23(31)22-10-15-7-17(30-37(2,32)33)3-4-21(15)36-22/h3-12,30H,1-2H3,(H,29,31)
InChIKeyHUISXUKMRAAZKP-UHFFFAOYSA-N
MW571.00 g/mol
LogP6.75
Rot. Bonds7

About N-[3-chloro-5-[3-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide

N-[3-chloro-5-[3-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide (PubChem CID 121267171) has the molecular formula C24H18ClF3N2O5S2 and a molecular weight of 571.00 g/mol. Its IUPAC name is N-[3-chloro-5-[3-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-5-[3-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide
PubChem CID121267171
Molecular FormulaC24H18ClF3N2O5S2
Molecular Weight571.00 g/mol
Exact Mass570.03
IUPAC NameN-[3-chloro-5-[3-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide
SMILESCOc1cc(OC(F)(F)F)cc(-c2cc(Cl)cc(NC(=O)c3cc4cc(NS(C)(=O)=O)ccc4s3)c2)c1
InChIInChI=1S/C24H18ClF3N2O5S2/c1-34-19-8-14(9-20(12-19)35-24(26,27)28)13-5-16(25)11-18(6-13)29-23(31)22-10-15-7-17(30-37(2,32)33)3-4-21(15)36-22/h3-12,30H,1-2H3,(H,29,31)
InChIKeyHUISXUKMRAAZKP-UHFFFAOYSA-N
XLogP6.75
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.00
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[3-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-chloro-5-[3-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide (CID 121267171) is N-[3-chloro-5-[3-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-chloro-5-[3-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-chloro-5-[3-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide is COc1cc(OC(F)(F)F)cc(-c2cc(Cl)cc(NC(=O)c3cc4cc(NS(C)(=O)=O)ccc4s3)c2)c1.
What is the InChIKey of N-[3-chloro-5-[3-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide?
The InChIKey is HUISXUKMRAAZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N2O5S2/c1-34-19-8-14(9-20(12-19)35-24(26,27)28)13-5-16(25)11-18(6-13)29-23(31)22-10-15-7-17(30-37(2,32)33)3-4-21(15)36-22/h3-12,30H,1-2H3,(H,29,31).
What are the key properties of N-[3-chloro-5-[3-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide?
N-[3-chloro-5-[3-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide has a molecular weight of 571.00 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-[3-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 121267171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).