4-tert-butyl-N-[(5-chloro-1-benzothiophen-3-yl)methyl]benzamide

C20H20ClNOS — CID 2732812

IUPAC4-tert-butyl-N-[(5-chloro-1-benzothiophen-3-yl)methyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2csc3ccc(Cl)cc23)cc1
InChIInChI=1S/C20H20ClNOS/c1-20(2,3)15-6-4-13(5-7-15)19(23)22-11-14-12-24-18-9-8-16(21)10-17(14)18/h4-10,12H,11H2,1-3H3,(H,22,23)
InChIKeyDVAHFIUSKNUXPV-UHFFFAOYSA-N
MW357.91 g/mol
LogP5.78
Rot. Bonds3

About 4-tert-butyl-N-[(5-chloro-1-benzothiophen-3-yl)methyl]benzamide

4-tert-butyl-N-[(5-chloro-1-benzothiophen-3-yl)methyl]benzamide (PubChem CID 2732812) has the molecular formula C20H20ClNOS and a molecular weight of 357.91 g/mol. Its IUPAC name is 4-tert-butyl-N-[(5-chloro-1-benzothiophen-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(5-chloro-1-benzothiophen-3-yl)methyl]benzamide
PubChem CID2732812
Molecular FormulaC20H20ClNOS
Molecular Weight357.91 g/mol
Exact Mass357.10
IUPAC Name4-tert-butyl-N-[(5-chloro-1-benzothiophen-3-yl)methyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2csc3ccc(Cl)cc23)cc1
InChIInChI=1S/C20H20ClNOS/c1-20(2,3)15-6-4-13(5-7-15)19(23)22-11-14-12-24-18-9-8-16(21)10-17(14)18/h4-10,12H,11H2,1-3H3,(H,22,23)
InChIKeyDVAHFIUSKNUXPV-UHFFFAOYSA-N
XLogP5.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.91
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-chloro-1-benzothiophen-3-yl)methylcarbamic acid
CID 23072664
2-(5-chloro-1-benzothiophen-3-yl)-N-ethylacetamide
CID 67581521
2-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2-oxoethoxy]acetic acid
CID 2811466
N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-methylpyrazole-4-carboxamide
CID 139351110
5-chloro-3-(2,2-dimethylpropyl)-1-benzothiophene
CID 21014712
4-tert-butyl-N-[(2,5-diethylphenyl)methyl]benzamide
CID 100668816
N-[(4-bromo-2-chlorophenyl)methyl]-4-tert-butylbenzamide
CID 171934642
6-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]amino]hexanoic acid
CID 120522433
5-chloro-3-[(sulfinatoamino)methyl]-1-benzothiophene
CID 68982831
4-tert-butyl-N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16866729
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7891762
N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 121365059

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(5-chloro-1-benzothiophen-3-yl)methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(5-chloro-1-benzothiophen-3-yl)methyl]benzamide (CID 2732812) is 4-tert-butyl-N-[(5-chloro-1-benzothiophen-3-yl)methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(5-chloro-1-benzothiophen-3-yl)methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(5-chloro-1-benzothiophen-3-yl)methyl]benzamide is CC(C)(C)c1ccc(C(=O)NCc2csc3ccc(Cl)cc23)cc1.
What is the InChIKey of 4-tert-butyl-N-[(5-chloro-1-benzothiophen-3-yl)methyl]benzamide?
The InChIKey is DVAHFIUSKNUXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNOS/c1-20(2,3)15-6-4-13(5-7-15)19(23)22-11-14-12-24-18-9-8-16(21)10-17(14)18/h4-10,12H,11H2,1-3H3,(H,22,23).
What are the key properties of 4-tert-butyl-N-[(5-chloro-1-benzothiophen-3-yl)methyl]benzamide?
4-tert-butyl-N-[(5-chloro-1-benzothiophen-3-yl)methyl]benzamide has a molecular weight of 357.91 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(5-chloro-1-benzothiophen-3-yl)methyl]benzamide is sourced from PubChem (CID 2732812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).