(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-thiophen-2-ylmethanone

C19H22O2S — CID 10757665

IUPAC(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-thiophen-2-ylmethanone
SMILESCC(C)(C)c1cc(C(=O)c2cccs2)cc2c1OCC2(C)C
InChIInChI=1S/C19H22O2S/c1-18(2,3)13-9-12(16(20)15-7-6-8-22-15)10-14-17(13)21-11-19(14,4)5/h6-10H,11H2,1-5H3
InChIKeyXLDKMNHAXYWQCC-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.95
Rot. Bonds2

About (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-thiophen-2-ylmethanone

(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-thiophen-2-ylmethanone (PubChem CID 10757665) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-thiophen-2-ylmethanone
PubChem CID10757665
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-thiophen-2-ylmethanone
SMILESCC(C)(C)c1cc(C(=O)c2cccs2)cc2c1OCC2(C)C
InChIInChI=1S/C19H22O2S/c1-18(2,3)13-9-12(16(20)15-7-6-8-22-15)10-14-17(13)21-11-19(14,4)5/h6-10H,11H2,1-5H3
InChIKeyXLDKMNHAXYWQCC-UHFFFAOYSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1,3-thiazol-2-yl)methanone
CID 10495564
(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-cyclopentylmethanone
CID 10494474
[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride
CID 14751263
N-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)propanamide
CID 21478688
(3-tert-butyl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-propan-2-ylpropan-2-amine;hydrochloride
CID 88609592
2,3-dihydro-1H-isoindol-5-yl(thiophen-2-yl)methanone
CID 116613111
[5-(thiophene-2-carbonyl)thieno[3,2-b]thiophen-2-yl]-thiophen-2-ylmethanone
CID 102424317
(3-bromophenyl)-thiophen-2-ylmethanone
CID 5305254
(3-aminophenyl)-thiophen-2-ylmethanone
CID 23009095
[4-(1,1-dihydroxypropan-2-yl)phenyl]-thiophen-2-ylmethanone
CID 70586978
[3-tert-butyl-5-[[cyclohexyl(prop-2-enyl)amino]methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride
CID 14751245
[2-azaniumyl-4-(thiophene-2-carbonyl)phenyl]azanium chloride
CID 131667569

Frequently Asked Questions

What is the IUPAC name of (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-thiophen-2-ylmethanone?
The IUPAC name of (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-thiophen-2-ylmethanone (CID 10757665) is (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-thiophen-2-ylmethanone.
What is the SMILES notation for (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-thiophen-2-ylmethanone?
The canonical SMILES for (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-thiophen-2-ylmethanone is CC(C)(C)c1cc(C(=O)c2cccs2)cc2c1OCC2(C)C.
What is the InChIKey of (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-thiophen-2-ylmethanone?
The InChIKey is XLDKMNHAXYWQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S/c1-18(2,3)13-9-12(16(20)15-7-6-8-22-15)10-14-17(13)21-11-19(14,4)5/h6-10H,11H2,1-5H3.
What are the key properties of (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-thiophen-2-ylmethanone?
(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-thiophen-2-ylmethanone has a molecular weight of 314.45 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-thiophen-2-ylmethanone is sourced from PubChem (CID 10757665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).