N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-methylthiophene-2-carboxamide

C20H21NO3S — CID 90578620

IUPACN-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)NCC#CCOc2cccc3c2OC(C)(C)C3)c1
InChIInChI=1S/C20H21NO3S/c1-14-11-17(25-13-14)19(22)21-9-4-5-10-23-16-8-6-7-15-12-20(2,3)24-18(15)16/h6-8,11,13H,9-10,12H2,1-3H3,(H,21,22)
InChIKeyQGOLENGHAVNLEA-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.58
Rot. Bonds4

About N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-methylthiophene-2-carboxamide

N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-methylthiophene-2-carboxamide (PubChem CID 90578620) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-methylthiophene-2-carboxamide
PubChem CID90578620
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC NameN-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)NCC#CCOc2cccc3c2OC(C)(C)C3)c1
InChIInChI=1S/C20H21NO3S/c1-14-11-17(25-13-14)19(22)21-9-4-5-10-23-16-8-6-7-15-12-20(2,3)24-18(15)16/h6-8,11,13H,9-10,12H2,1-3H3,(H,21,22)
InChIKeyQGOLENGHAVNLEA-UHFFFAOYSA-N
XLogP3.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2,5-dimethylfuran-3-carboxamide
CID 90578572
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3,4-dimethylphenyl)urea
CID 90578657
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-3-carboxamide
CID 90578636
5-bromo-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-2-carboxamide
CID 90578545
3-(dimethylamino)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]benzamide
CID 90578605
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(3-methylphenoxy)acetamide
CID 90578519
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 90578670
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(2-methylphenoxy)acetamide
CID 90578518
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3-phenylpropyl)urea
CID 90578676
N-[4-(2-fluorophenoxy)but-2-ynyl]-4-methylthiophene-2-carboxamide
CID 90574583
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(naphthalen-1-ylmethyl)urea
CID 90578666
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(4-methoxyphenyl)acetamide
CID 90578526

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-methylthiophene-2-carboxamide?
The IUPAC name of N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-methylthiophene-2-carboxamide (CID 90578620) is N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-methylthiophene-2-carboxamide is Cc1csc(C(=O)NCC#CCOc2cccc3c2OC(C)(C)C3)c1.
What is the InChIKey of N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-methylthiophene-2-carboxamide?
The InChIKey is QGOLENGHAVNLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-14-11-17(25-13-14)19(22)21-9-4-5-10-23-16-8-6-7-15-12-20(2,3)24-18(15)16/h6-8,11,13H,9-10,12H2,1-3H3,(H,21,22).
What are the key properties of N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-methylthiophene-2-carboxamide?
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-methylthiophene-2-carboxamide has a molecular weight of 355.46 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 90578620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).