N-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)-3-methylbenzamide

C17H19NO2S — CID 90496987

IUPACN-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(O)(c2cccs2)C2CC2)c1
InChIInChI=1S/C17H19NO2S/c1-12-4-2-5-13(10-12)16(19)18-11-17(20,14-7-8-14)15-6-3-9-21-15/h2-6,9-10,14,20H,7-8,11H2,1H3,(H,18,19)
InChIKeyLQVMRDVUGVHPFT-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.08
Rot. Bonds5

About N-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)-3-methylbenzamide

N-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)-3-methylbenzamide (PubChem CID 90496987) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is N-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)-3-methylbenzamide.

Molecular Properties

Compound NameN-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)-3-methylbenzamide
PubChem CID90496987
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC NameN-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(O)(c2cccs2)C2CC2)c1
InChIInChI=1S/C17H19NO2S/c1-12-4-2-5-13(10-12)16(19)18-11-17(20,14-7-8-14)15-6-3-9-21-15/h2-6,9-10,14,20H,7-8,11H2,1H3,(H,18,19)
InChIKeyLQVMRDVUGVHPFT-UHFFFAOYSA-N
XLogP3.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-N-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)benzamide
CID 90496994
N-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)-2,5-dimethylbenzamide
CID 90496997
N-[(2R)-2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl]-3-fluoro-4-methoxybenzamide
CID 99873672
4-butoxy-N-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)benzamide
CID 90497055
N-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)-1-(3-methylphenyl)methanesulfonamide
CID 90497099
N-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)-4-(diethylsulfamoyl)benzamide
CID 90497084
N-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)-2-(4-methylphenoxy)acetamide
CID 90497022
N-[(2S)-2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl]-N'-propan-2-yloxamide
CID 95982762
1-[(2R)-2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl]-3-(thiophen-2-ylmethyl)urea
CID 95982777
N-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)-2-(4-ethoxyphenoxy)acetamide
CID 90497058
1-[(2R)-2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl]-3-(naphthalen-1-ylmethyl)urea
CID 95982791
N-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)-N'-(2-methoxyphenyl)oxamide
CID 90497186

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)-3-methylbenzamide?
The IUPAC name of N-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)-3-methylbenzamide (CID 90496987) is N-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)-3-methylbenzamide.
What is the SMILES notation for N-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)-3-methylbenzamide?
The canonical SMILES for N-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)-3-methylbenzamide is Cc1cccc(C(=O)NCC(O)(c2cccs2)C2CC2)c1.
What is the InChIKey of N-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)-3-methylbenzamide?
The InChIKey is LQVMRDVUGVHPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-12-4-2-5-13(10-12)16(19)18-11-17(20,14-7-8-14)15-6-3-9-21-15/h2-6,9-10,14,20H,7-8,11H2,1H3,(H,18,19).
What are the key properties of N-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)-3-methylbenzamide?
N-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)-3-methylbenzamide has a molecular weight of 301.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl)-3-methylbenzamide is sourced from PubChem (CID 90496987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).