3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-N,N-dimethylbenzamide

C19H20ClNOS — CID 166024281

IUPAC3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(C#Cc2cc(C(C)(C)C)sc2Cl)c1
InChIInChI=1S/C19H20ClNOS/c1-19(2,3)16-12-14(17(20)23-16)10-9-13-7-6-8-15(11-13)18(22)21(4)5/h6-8,11-12H,1-5H3
InChIKeySDMPQAPDVHCQON-UHFFFAOYSA-N
MW345.90 g/mol
LogP4.80
Rot. Bonds1

About 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-N,N-dimethylbenzamide

3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-N,N-dimethylbenzamide (PubChem CID 166024281) has the molecular formula C19H20ClNOS and a molecular weight of 345.90 g/mol. Its IUPAC name is 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-N,N-dimethylbenzamide
PubChem CID166024281
Molecular FormulaC19H20ClNOS
Molecular Weight345.90 g/mol
Exact Mass345.10
IUPAC Name3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(C#Cc2cc(C(C)(C)C)sc2Cl)c1
InChIInChI=1S/C19H20ClNOS/c1-19(2,3)16-12-14(17(20)23-16)10-9-13-7-6-8-15(11-13)18(22)21(4)5/h6-8,11-12H,1-5H3
InChIKeySDMPQAPDVHCQON-UHFFFAOYSA-N
XLogP4.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-2-chloro-3-[2-(3-methylphenyl)ethynyl]thiophene
CID 153398149
5-tert-butyl-2-chloro-3-[2-(3-methoxyphenyl)ethynyl]thiophene
CID 166024020
3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridine
CID 153398163
tert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate
CID 58521976
2-[[3-(dimethylcarbamoyl)benzoyl]-methylamino]-2-methylpropanoic acid
CID 120518687
3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid
CID 71419192
3-(3-tert-butylphenyl)-N,N-dimethylprop-2-ynamide
CID 167666046
1-N-(2-amino-2-methylpropyl)-3-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 119630681
N,N-ditert-butyl-3-cyanobenzamide
CID 59614204
3-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylbenzamide
CID 39826228
3-[3-[(5E)-5-benzylidene-1-hydroxy-4-oxocyclopent-2-en-1-yl]prop-1-ynyl]-N,N-dimethylbenzamide
CID 11595859
3-(2-phenylethynyl)benzoate
CID 6994341

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-N,N-dimethylbenzamide (CID 166024281) is 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(C#Cc2cc(C(C)(C)C)sc2Cl)c1.
What is the InChIKey of 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-N,N-dimethylbenzamide?
The InChIKey is SDMPQAPDVHCQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNOS/c1-19(2,3)16-12-14(17(20)23-16)10-9-13-7-6-8-15(11-13)18(22)21(4)5/h6-8,11-12H,1-5H3.
What are the key properties of 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-N,N-dimethylbenzamide?
3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-N,N-dimethylbenzamide has a molecular weight of 345.90 g/mol, XLogP of 4.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 166024281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).