N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-phenylbutanamide

C20H21NO2S2 — CID 119099245

IUPACN-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-phenylbutanamide
SMILESCCC(C(=O)NCC(O)(c1cccs1)c1cccs1)c1ccccc1
InChIInChI=1S/C20H21NO2S2/c1-2-16(15-8-4-3-5-9-15)19(22)21-14-20(23,17-10-6-12-24-17)18-11-7-13-25-18/h3-13,16,23H,2,14H2,1H3,(H,21,22)
InChIKeyIGTAVTGBUJOCBW-UHFFFAOYSA-N
MW371.53 g/mol
LogP4.36
Rot. Bonds7

About N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-phenylbutanamide

N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-phenylbutanamide (PubChem CID 119099245) has the molecular formula C20H21NO2S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-phenylbutanamide.

Molecular Properties

Compound NameN-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-phenylbutanamide
PubChem CID119099245
Molecular FormulaC20H21NO2S2
Molecular Weight371.53 g/mol
Exact Mass371.10
IUPAC NameN-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-phenylbutanamide
SMILESCCC(C(=O)NCC(O)(c1cccs1)c1cccs1)c1ccccc1
InChIInChI=1S/C20H21NO2S2/c1-2-16(15-8-4-3-5-9-15)19(22)21-14-20(23,17-10-6-12-24-17)18-11-7-13-25-18/h3-13,16,23H,2,14H2,1H3,(H,21,22)
InChIKeyIGTAVTGBUJOCBW-UHFFFAOYSA-N
XLogP4.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]-2-phenylbutanamide
CID 124875908
3-amino-N-(2-methyl-2-thiophen-2-ylpropyl)-2-phenylpropanamide
CID 80526634
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-phenylbutanamide
CID 103681477
N-(4-hydroxy-2,2-dimethylbutyl)-2-phenylbutanamide
CID 103772501
(2R)-2-amino-N-(2-methyl-2-thiophen-2-ylpropyl)-2-phenylacetamide
CID 80527246
2-(2-phenylbutanoylamino)-2-thiophen-2-ylacetic acid
CID 115284115
N-(2-bromoethyl)-2-phenylbutanamide
CID 4632577
N-(5-chloro-2,2-dimethylpentyl)-2-phenylbutanamide
CID 106144537
3-amino-N-(2-hydroxy-2-methylbutyl)-2-phenylpropanamide
CID 65106056
1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 119099265
N-[(2R)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]-N'-[(1R)-1-phenylethyl]oxamide
CID 124875855
N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-phenylmethoxyacetamide
CID 121018436

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-phenylbutanamide?
The IUPAC name of N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-phenylbutanamide (CID 119099245) is N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-phenylbutanamide.
What is the SMILES notation for N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-phenylbutanamide?
The canonical SMILES for N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-phenylbutanamide is CCC(C(=O)NCC(O)(c1cccs1)c1cccs1)c1ccccc1.
What is the InChIKey of N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-phenylbutanamide?
The InChIKey is IGTAVTGBUJOCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S2/c1-2-16(15-8-4-3-5-9-15)19(22)21-14-20(23,17-10-6-12-24-17)18-11-7-13-25-18/h3-13,16,23H,2,14H2,1H3,(H,21,22).
What are the key properties of N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-phenylbutanamide?
N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-phenylbutanamide has a molecular weight of 371.53 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-phenylbutanamide is sourced from PubChem (CID 119099245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).