methyl 4-[[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]carbamoyl]benzoate

C16H17NO4S — CID 99981118

IUPACmethyl 4-[[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC[C@H](O)c2ccsc2)cc1
InChIInChI=1S/C16H17NO4S/c1-21-16(20)12-4-2-11(3-5-12)15(19)17-8-6-14(18)13-7-9-22-10-13/h2-5,7,9-10,14,18H,6,8H2,1H3,(H,17,19)/t14-/m0/s1
InChIKeyNFLBAONJUWAFEI-AWEZNQCLSA-N
MW319.38 g/mol
LogP2.39
Rot. Bonds6

About methyl 4-[[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]carbamoyl]benzoate

methyl 4-[[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]carbamoyl]benzoate (PubChem CID 99981118) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is methyl 4-[[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]carbamoyl]benzoate
PubChem CID99981118
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Namemethyl 4-[[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC[C@H](O)c2ccsc2)cc1
InChIInChI=1S/C16H17NO4S/c1-21-16(20)12-4-2-11(3-5-12)15(19)17-8-6-14(18)13-7-9-22-10-13/h2-5,7,9-10,14,18H,6,8H2,1H3,(H,17,19)/t14-/m0/s1
InChIKeyNFLBAONJUWAFEI-AWEZNQCLSA-N
XLogP2.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-N-(3-hydroxy-3-thiophen-3-ylpropyl)benzamide
CID 121132069
N-[(3R)-3-hydroxy-3-thiophen-3-ylpropyl]-4-(trifluoromethoxy)benzamide
CID 99981283
N-(3-hydroxy-3-thiophen-3-ylpropyl)-4-propylbenzamide
CID 121132084
4-ethyl-N-(2-hydroxy-2-thiophen-3-ylethyl)benzamide
CID 90496459
methyl 4-[[(3R)-3-(furan-3-yl)-3-hydroxypropyl]carbamoyl]benzoate
CID 97106259
3-(dimethylamino)-N-[(3R)-3-hydroxy-3-thiophen-3-ylpropyl]benzamide
CID 99981051
N'-(3-hydroxy-3-thiophen-3-ylpropyl)-N-methyloxamide
CID 121132255
N-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dimethylbenzamide
CID 90496462
N-(2-hydroxy-2-thiophen-3-ylethyl)-4-(trifluoromethoxy)benzamide
CID 111441258
4-ethyl-N-(2-methoxy-2-thiophen-3-ylethyl)benzamide
CID 90583852
N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-methoxy-1-methylpyrazole-4-carboxamide
CID 121132078
N-(2-hydroxy-2-thiophen-3-ylethyl)-3,5-dimethoxybenzamide
CID 90496493

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]carbamoyl]benzoate (CID 99981118) is methyl 4-[[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCC[C@H](O)c2ccsc2)cc1.
What is the InChIKey of methyl 4-[[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]carbamoyl]benzoate?
The InChIKey is NFLBAONJUWAFEI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-21-16(20)12-4-2-11(3-5-12)15(19)17-8-6-14(18)13-7-9-22-10-13/h2-5,7,9-10,14,18H,6,8H2,1H3,(H,17,19)/t14-/m0/s1.
What are the key properties of methyl 4-[[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]carbamoyl]benzoate?
methyl 4-[[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]carbamoyl]benzoate has a molecular weight of 319.38 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]carbamoyl]benzoate is sourced from PubChem (CID 99981118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).