N-[2-(tert-butylcarbamoyl)-3-chloro-1-benzothiophen-7-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide

C24H19Cl3N2O3S — CID 17274417

IUPACN-[2-(tert-butylcarbamoyl)-3-chloro-1-benzothiophen-7-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
SMILESCC(C)(C)NC(=O)c1sc2c(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)cccc2c1Cl
InChIInChI=1S/C24H19Cl3N2O3S/c1-24(2,3)29-23(31)21-19(27)13-5-4-6-16(20(13)33-21)28-22(30)18-10-9-17(32-18)12-7-8-14(25)15(26)11-12/h4-11H,1-3H3,(H,28,30)(H,29,31)
InChIKeyFZFWYHYCFXDZQG-UHFFFAOYSA-N
MW521.85 g/mol
LogP7.90
Rot. Bonds4

About N-[2-(tert-butylcarbamoyl)-3-chloro-1-benzothiophen-7-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide

N-[2-(tert-butylcarbamoyl)-3-chloro-1-benzothiophen-7-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (PubChem CID 17274417) has the molecular formula C24H19Cl3N2O3S and a molecular weight of 521.85 g/mol. Its IUPAC name is N-[2-(tert-butylcarbamoyl)-3-chloro-1-benzothiophen-7-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylcarbamoyl)-3-chloro-1-benzothiophen-7-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
PubChem CID17274417
Molecular FormulaC24H19Cl3N2O3S
Molecular Weight521.85 g/mol
Exact Mass520.02
IUPAC NameN-[2-(tert-butylcarbamoyl)-3-chloro-1-benzothiophen-7-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
SMILESCC(C)(C)NC(=O)c1sc2c(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)cccc2c1Cl
InChIInChI=1S/C24H19Cl3N2O3S/c1-24(2,3)29-23(31)21-19(27)13-5-4-6-16(20(13)33-21)28-22(30)18-10-9-17(32-18)12-7-8-14(25)15(26)11-12/h4-11H,1-3H3,(H,28,30)(H,29,31)
InChIKeyFZFWYHYCFXDZQG-UHFFFAOYSA-N
XLogP7.90
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.85
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-3-chloro-7-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxamide
CID 17274787
5-(3,4-dichlorophenyl)-N-(2-propan-2-ylphenyl)furan-2-carboxamide
CID 23880214
N-tert-butyl-3-chloro-7-[(3,4,5-triethoxybenzoyl)amino]-1-benzothiophene-2-carboxamide
CID 17274391
N-tert-butyl-3-chloro-7-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17274752
N-tert-butyl-3-chloro-7-[(3,5-dibromo-2-methoxybenzoyl)amino]-1-benzothiophene-2-carboxamide
CID 17313655
7-[[2-(4-bromophenoxy)-2-methylpropanoyl]amino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
CID 17336196
N-tert-butyl-3-chloro-7-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17274281
N-tert-butyl-3-chloro-7-[(4-propan-2-ylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17098591
5-(3,4-dichlorophenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 2237354
N-(4-amino-2-methylphenyl)-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 100828257
N-tert-butyl-3-chloro-7-[[2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxamide
CID 17336185
N-tert-butyl-3-chloro-7-[(4-fluorobenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17098690

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylcarbamoyl)-3-chloro-1-benzothiophen-7-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[2-(tert-butylcarbamoyl)-3-chloro-1-benzothiophen-7-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (CID 17274417) is N-[2-(tert-butylcarbamoyl)-3-chloro-1-benzothiophen-7-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-(tert-butylcarbamoyl)-3-chloro-1-benzothiophen-7-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[2-(tert-butylcarbamoyl)-3-chloro-1-benzothiophen-7-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is CC(C)(C)NC(=O)c1sc2c(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)cccc2c1Cl.
What is the InChIKey of N-[2-(tert-butylcarbamoyl)-3-chloro-1-benzothiophen-7-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The InChIKey is FZFWYHYCFXDZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl3N2O3S/c1-24(2,3)29-23(31)21-19(27)13-5-4-6-16(20(13)33-21)28-22(30)18-10-9-17(32-18)12-7-8-14(25)15(26)11-12/h4-11H,1-3H3,(H,28,30)(H,29,31).
What are the key properties of N-[2-(tert-butylcarbamoyl)-3-chloro-1-benzothiophen-7-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
N-[2-(tert-butylcarbamoyl)-3-chloro-1-benzothiophen-7-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide has a molecular weight of 521.85 g/mol, XLogP of 7.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylcarbamoyl)-3-chloro-1-benzothiophen-7-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17274417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).