[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

C18H22ClN2O3S2+ — CID 11934454

IUPAC[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCc1ccc([C@@H]([NH2+]CC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)c2cccs2)cc1
InChIInChI=1S/C18H21ClN2O3S2/c1-12-4-6-13(7-5-12)18(16-3-2-8-25-16)20-9-17(22)21-15-11-26(23,24)10-14(15)19/h2-8,14-15,18,20H,9-11H2,1H3,(H,21,22)/p+1/t14-,15+,18+/m0/s1
InChIKeyJDABXTDIZCGPRM-HDMKZQKVSA-O
MW413.97 g/mol
LogP1.23
Rot. Bonds6

About [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 11934454) has the molecular formula C18H22ClN2O3S2+ and a molecular weight of 413.97 g/mol. Its IUPAC name is [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID11934454
Molecular FormulaC18H22ClN2O3S2+
Molecular Weight413.97 g/mol
Exact Mass413.08
IUPAC Name[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCc1ccc([C@@H]([NH2+]CC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)c2cccs2)cc1
InChIInChI=1S/C18H21ClN2O3S2/c1-12-4-6-13(7-5-12)18(16-3-2-8-25-16)20-9-17(22)21-15-11-26(23,24)10-14(15)19/h2-8,14-15,18,20H,9-11H2,1H3,(H,21,22)/p+1/t14-,15+,18+/m0/s1
InChIKeyJDABXTDIZCGPRM-HDMKZQKVSA-O
XLogP1.23
TPSA79.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.97
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 11935889
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 11935883
[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 11933005
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium
CID 8868307
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867514
[2-(methoxycarbonylamino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868231
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052172
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052120
[2-(3-chloroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051679
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 8867151
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8869201
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8869195

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (CID 11934454) is [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is Cc1ccc([C@@H]([NH2+]CC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)c2cccs2)cc1.
What is the InChIKey of [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is JDABXTDIZCGPRM-HDMKZQKVSA-O. The full InChI is InChI=1S/C18H21ClN2O3S2/c1-12-4-6-13(7-5-12)18(16-3-2-8-25-16)20-9-17(22)21-15-11-26(23,24)10-14(15)19/h2-8,14-15,18,20H,9-11H2,1H3,(H,21,22)/p+1/t14-,15+,18+/m0/s1.
What are the key properties of [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 413.97 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 11934454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).