N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide

C16H16N2O4S — CID 110348403

IUPACN-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O4S/c1-10(18-16(20)14-3-2-6-23-14)15(19)17-8-11-4-5-12-13(7-11)22-9-21-12/h2-7,10H,8-9H2,1H3,(H,17,19)(H,18,20)/t10-/m0/s1
InChIKeyYYMFXIWJHLGFBE-JTQLQIEISA-N
MW332.38 g/mol
LogP1.91
Rot. Bonds5

About N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide

N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 110348403) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID110348403
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC NameN-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O4S/c1-10(18-16(20)14-3-2-6-23-14)15(19)17-8-11-4-5-12-13(7-11)22-9-21-12/h2-7,10H,8-9H2,1H3,(H,17,19)(H,18,20)/t10-/m0/s1
InChIKeyYYMFXIWJHLGFBE-JTQLQIEISA-N
XLogP1.91
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(thiophen-2-ylamino)propanamide
CID 54382320
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470130
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18161939
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide
CID 6724715
benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 17443048
(2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide
CID 9098192
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-3-methoxybenzamide
CID 110348411
N-[1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46682489
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 7571928
N-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51298987

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 110348403) is N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide is C[C@H](NC(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is YYMFXIWJHLGFBE-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-10(18-16(20)14-3-2-6-23-14)15(19)17-8-11-4-5-12-13(7-11)22-9-21-12/h2-7,10H,8-9H2,1H3,(H,17,19)(H,18,20)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 332.38 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 110348403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).