N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,2-dimethylpropanamide

C16H21NO2S — CID 99979804

IUPACN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC[C@](C)(O)c1cc2ccccc2s1
InChIInChI=1S/C16H21NO2S/c1-15(2,3)14(18)17-10-16(4,19)13-9-11-7-5-6-8-12(11)20-13/h5-9,19H,10H2,1-4H3,(H,17,18)/t16-/m0/s1
InChIKeyJYLWQUCGMGMGCL-INIZCTEOSA-N
MW291.42 g/mol
LogP3.27
Rot. Bonds3

About N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,2-dimethylpropanamide

N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,2-dimethylpropanamide (PubChem CID 99979804) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,2-dimethylpropanamide
PubChem CID99979804
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC NameN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC[C@](C)(O)c1cc2ccccc2s1
InChIInChI=1S/C16H21NO2S/c1-15(2,3)14(18)17-10-16(4,19)13-9-11-7-5-6-8-12(11)20-13/h5-9,19H,10H2,1-4H3,(H,17,18)/t16-/m0/s1
InChIKeyJYLWQUCGMGMGCL-INIZCTEOSA-N
XLogP3.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 71971006
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-3-(2-fluorophenyl)propanamide
CID 86263988
2-[(S)-2-{[(p-fluorophenyl)methyl]carbamoylcarbonylamino}-1-hydroxy-1-methylethyl]-1-benzothiophene
CID 99980632
(S)-2-(1-benzothiophen-2-yl)-1-{3-[(p-fluorophenyl)methyl]ureido}-2-propanol
CID 99980788
1-Amino-2-(benzo[b]thiophen-2-yl)propan-2-ol
CID 86261786
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 86263944
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-2-(ethylthio)benzamide
CID 86263963
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-1-(thiophen-2-yl)cyclopentanecarboxamide
CID 86263970
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)tetrahydrofuran-3-carboxamide
CID 86263991
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-4-ethyl-2,3-dioxopiperazine-1-carboxamide
CID 86263997
N-(2-(benzo[b]thiophen-3-yl)-2-hydroxyethyl)-2-(cyclopentylthio)acetamide
CID 91630824
N-(2-(benzo[b]thiophen-3-yl)-2-hydroxyethyl)cyclohex-3-enecarboxamide
CID 91630853

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,2-dimethylpropanamide (CID 99979804) is N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC[C@](C)(O)c1cc2ccccc2s1.
What is the InChIKey of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,2-dimethylpropanamide?
The InChIKey is JYLWQUCGMGMGCL-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-15(2,3)14(18)17-10-16(4,19)13-9-11-7-5-6-8-12(11)20-13/h5-9,19H,10H2,1-4H3,(H,17,18)/t16-/m0/s1.
What are the key properties of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,2-dimethylpropanamide?
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,2-dimethylpropanamide has a molecular weight of 291.42 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 99979804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).