(3S)-N-[(2S)-2-methoxy-2-thiophen-3-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H17NO4S — CID 97414430

IUPAC(3S)-N-[(2S)-2-methoxy-2-thiophen-3-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCO[C@H](CNC(=O)[C@@H]1COc2ccccc2O1)c1ccsc1
InChIInChI=1S/C16H17NO4S/c1-19-14(11-6-7-22-10-11)8-17-16(18)15-9-20-12-4-2-3-5-13(12)21-15/h2-7,10,14-15H,8-9H2,1H3,(H,17,18)/t14-,15+/m1/s1
InChIKeyDUIWTDUFKXCROW-CABCVRRESA-N
MW319.38 g/mol
LogP2.39
Rot. Bonds5

About (3S)-N-[(2S)-2-methoxy-2-thiophen-3-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(2S)-2-methoxy-2-thiophen-3-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 97414430) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is (3S)-N-[(2S)-2-methoxy-2-thiophen-3-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-2-methoxy-2-thiophen-3-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID97414430
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name(3S)-N-[(2S)-2-methoxy-2-thiophen-3-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCO[C@H](CNC(=O)[C@@H]1COc2ccccc2O1)c1ccsc1
InChIInChI=1S/C16H17NO4S/c1-19-14(11-6-7-22-10-11)8-17-16(18)15-9-20-12-4-2-3-5-13(12)21-15/h2-7,10,14-15H,8-9H2,1H3,(H,17,18)/t14-,15+/m1/s1
InChIKeyDUIWTDUFKXCROW-CABCVRRESA-N
XLogP2.39
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(2S)-2-methoxy-2-thiophen-3-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

N-[2-(furan-2-yl)-2-thiophen-3-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 131701825
4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methoxybutanoic acid
CID 103153088
N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 65031834
N-(4-chloro-2-methylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114306218
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62665744
N-(2-methoxy-2-thiophen-3-ylethyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 90583950
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 86980925
1-(1,3-benzodioxol-5-yl)-3-(2-methoxy-2-thiophen-3-ylethyl)urea
CID 90584208
1-benzyl-3-[(2R)-2-methoxy-2-thiophen-3-ylethyl]urea
CID 97414533
N-(2-methoxy-2-thiophen-3-ylethyl)thiophene-3-carboxamide
CID 71804732
N-(2-methoxy-2-thiophen-3-ylethyl)-4-phenoxybenzamide
CID 90583960
N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 47250318

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-2-methoxy-2-thiophen-3-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-2-methoxy-2-thiophen-3-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 97414430) is (3S)-N-[(2S)-2-methoxy-2-thiophen-3-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-2-methoxy-2-thiophen-3-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-2-methoxy-2-thiophen-3-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CO[C@H](CNC(=O)[C@@H]1COc2ccccc2O1)c1ccsc1.
What is the InChIKey of (3S)-N-[(2S)-2-methoxy-2-thiophen-3-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is DUIWTDUFKXCROW-CABCVRRESA-N. The full InChI is InChI=1S/C16H17NO4S/c1-19-14(11-6-7-22-10-11)8-17-16(18)15-9-20-12-4-2-3-5-13(12)21-15/h2-7,10,14-15H,8-9H2,1H3,(H,17,18)/t14-,15+/m1/s1.
What are the key properties of (3S)-N-[(2S)-2-methoxy-2-thiophen-3-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(2S)-2-methoxy-2-thiophen-3-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 319.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-2-methoxy-2-thiophen-3-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 97414430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).