[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium

C16H18ClN2O3S+ — CID 9357554

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)[NH+](C)Cc1ccc(Cl)s1
InChIInChI=1S/C16H17ClN2O3S/c1-10(19(2)8-12-4-6-15(17)23-12)16(20)18-11-3-5-13-14(7-11)22-9-21-13/h3-7,10H,8-9H2,1-2H3,(H,18,20)/p+1/t10-/m0/s1
InChIKeyOZTNQWCUQSDAPW-JTQLQIEISA-O
MW353.85 g/mol
LogP2.17
Rot. Bonds5

About [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium (PubChem CID 9357554) has the molecular formula C16H18ClN2O3S+ and a molecular weight of 353.85 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium
PubChem CID9357554
Molecular FormulaC16H18ClN2O3S+
Molecular Weight353.85 g/mol
Exact Mass353.07
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)[NH+](C)Cc1ccc(Cl)s1
InChIInChI=1S/C16H17ClN2O3S/c1-10(19(2)8-12-4-6-15(17)23-12)16(20)18-11-3-5-13-14(7-11)22-9-21-13/h3-7,10H,8-9H2,1-2H3,(H,18,20)/p+1/t10-/m0/s1
InChIKeyOZTNQWCUQSDAPW-JTQLQIEISA-O
XLogP2.17
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium with MolForge

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Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516879
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide
CID 9357555
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 2449031
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8773727
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylazanium
CID 2608977
[(2S)-1-anilino-1-oxopropan-2-yl]-(1,3-benzodioxol-5-ylmethyl)-methylazanium
CID 8747771
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8912875
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
(2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide
CID 139602945
1,3-benzodioxol-5-ylmethyl-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-methylazanium
CID 8748105

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium (CID 9357554) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium is C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)[NH+](C)Cc1ccc(Cl)s1.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium?
The InChIKey is OZTNQWCUQSDAPW-JTQLQIEISA-O. The full InChI is InChI=1S/C16H17ClN2O3S/c1-10(19(2)8-12-4-6-15(17)23-12)16(20)18-11-3-5-13-14(7-11)22-9-21-13/h3-7,10H,8-9H2,1-2H3,(H,18,20)/p+1/t10-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium has a molecular weight of 353.85 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium is sourced from PubChem (CID 9357554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).