[(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl]-methyl-(thiophen-3-ylmethyl)azanium

C22H23N2O3S+ — CID 9054812

IUPAC[(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl]-methyl-(thiophen-3-ylmethyl)azanium
SMILESCOc1cc2c(cc1NC(=O)[C@H](C)[NH+](C)Cc1ccsc1)oc1ccccc12
InChIInChI=1S/C22H22N2O3S/c1-14(24(2)12-15-8-9-28-13-15)22(25)23-18-11-20-17(10-21(18)26-3)16-6-4-5-7-19(16)27-20/h4-11,13-14H,12H2,1-3H3,(H,23,25)/p+1/t14-/m0/s1
InChIKeyIMCOAUZOTTWZQR-AWEZNQCLSA-O
MW395.50 g/mol
LogP3.70
Rot. Bonds6

About [(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl]-methyl-(thiophen-3-ylmethyl)azanium

[(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl]-methyl-(thiophen-3-ylmethyl)azanium (PubChem CID 9054812) has the molecular formula C22H23N2O3S+ and a molecular weight of 395.50 g/mol. Its IUPAC name is [(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl]-methyl-(thiophen-3-ylmethyl)azanium.

Molecular Properties

Compound Name[(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl]-methyl-(thiophen-3-ylmethyl)azanium
PubChem CID9054812
Molecular FormulaC22H23N2O3S+
Molecular Weight395.50 g/mol
Exact Mass395.14
IUPAC Name[(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl]-methyl-(thiophen-3-ylmethyl)azanium
SMILESCOc1cc2c(cc1NC(=O)[C@H](C)[NH+](C)Cc1ccsc1)oc1ccccc12
InChIInChI=1S/C22H22N2O3S/c1-14(24(2)12-15-8-9-28-13-15)22(25)23-18-11-20-17(10-21(18)26-3)16-6-4-5-7-19(16)27-20/h4-11,13-14H,12H2,1-3H3,(H,23,25)/p+1/t14-/m0/s1
InChIKeyIMCOAUZOTTWZQR-AWEZNQCLSA-O
XLogP3.70
TPSA55.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl]-methyl-(thiophen-3-ylmethyl)azanium with MolForge

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl]-methylazanium
CID 9053504
(2R)-2-[2-(hydroxymethyl)anilino]-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 2421462
N-(2-methoxydibenzofuran-3-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119674201
2-(benzylamino)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 4780757
(2S)-2-(benzylamino)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 2317955
(2R)-N-(2-methoxydibenzofuran-3-yl)-2-(thiophen-2-ylmethylamino)propanamide
CID 2415110
N-(2-methoxydibenzofuran-3-yl)-5-methylthiophene-3-carboxamide
CID 2971310
1-ethyl-3-(2-methoxydibenzofuran-3-yl)urea
CID 86976519
(2R)-2-[2-(4-fluorophenyl)ethylamino]-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 2402948
2-(3-ethylphenoxy)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 22831051
(2R)-2-(carbamoylamino)-N-(2-methoxydibenzofuran-3-yl)-3-methylbutanamide
CID 40799365
1-(2-methoxydibenzofuran-3-yl)-3-[[4-(methoxymethyl)phenyl]methyl]urea
CID 55696455

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl]-methyl-(thiophen-3-ylmethyl)azanium?
The IUPAC name of [(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl]-methyl-(thiophen-3-ylmethyl)azanium (CID 9054812) is [(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl]-methyl-(thiophen-3-ylmethyl)azanium.
What is the SMILES notation for [(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl]-methyl-(thiophen-3-ylmethyl)azanium?
The canonical SMILES for [(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl]-methyl-(thiophen-3-ylmethyl)azanium is COc1cc2c(cc1NC(=O)[C@H](C)[NH+](C)Cc1ccsc1)oc1ccccc12.
What is the InChIKey of [(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl]-methyl-(thiophen-3-ylmethyl)azanium?
The InChIKey is IMCOAUZOTTWZQR-AWEZNQCLSA-O. The full InChI is InChI=1S/C22H22N2O3S/c1-14(24(2)12-15-8-9-28-13-15)22(25)23-18-11-20-17(10-21(18)26-3)16-6-4-5-7-19(16)27-20/h4-11,13-14H,12H2,1-3H3,(H,23,25)/p+1/t14-/m0/s1.
What are the key properties of [(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl]-methyl-(thiophen-3-ylmethyl)azanium?
[(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl]-methyl-(thiophen-3-ylmethyl)azanium has a molecular weight of 395.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl]-methyl-(thiophen-3-ylmethyl)azanium is sourced from PubChem (CID 9054812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).