ethyl 2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]acetate

C12H17NO6S3 — CID 21005919

IUPACethyl 2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]acetate
SMILESCCOC(=O)CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cccs1
InChIInChI=1S/C12H17NO6S3/c1-2-19-11(14)6-13-9-7-21(15,16)8-10(9)22(17,18)12-4-3-5-20-12/h3-5,9-10,13H,2,6-8H2,1H3/t9-,10-/m0/s1
InChIKeyCVNTZKJHEKIQLF-UWVGGRQHSA-N
MW367.47 g/mol
LogP-0.16
Rot. Bonds6

About ethyl 2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]acetate

ethyl 2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]acetate (PubChem CID 21005919) has the molecular formula C12H17NO6S3 and a molecular weight of 367.47 g/mol. Its IUPAC name is ethyl 2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]acetate
PubChem CID21005919
Molecular FormulaC12H17NO6S3
Molecular Weight367.47 g/mol
Exact Mass367.02
IUPAC Nameethyl 2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]acetate
SMILESCCOC(=O)CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cccs1
InChIInChI=1S/C12H17NO6S3/c1-2-19-11(14)6-13-9-7-21(15,16)8-10(9)22(17,18)12-4-3-5-20-12/h3-5,9-10,13H,2,6-8H2,1H3/t9-,10-/m0/s1
InChIKeyCVNTZKJHEKIQLF-UWVGGRQHSA-N
XLogP-0.16
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]acetate with MolForge

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Related Compounds

(3R,4S)-1,1-dioxo-N-pentyl-4-thiophen-2-ylsulfonylthiolan-3-amine
CID 124647869
(3R,4S)-N-(3-methylbutyl)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
CID 124647866
4-[2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]ethyl]benzenesulfonamide
CID 20897699
(3S,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
CID 20897700
ethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate
CID 124654746
methyl 2-[[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate
CID 39775353
1-[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxamide
CID 20897697
N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 21006695
ethyl 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 55028782
(3R,4S)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
CID 125345847
thiophen-2-ylmethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate
CID 54966659
N-[4-[(3R,4S)-4-(3-ethoxypropylamino)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
CID 21006327

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]acetate?
The IUPAC name of ethyl 2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]acetate (CID 21005919) is ethyl 2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]acetate is CCOC(=O)CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cccs1.
What is the InChIKey of ethyl 2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]acetate?
The InChIKey is CVNTZKJHEKIQLF-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H17NO6S3/c1-2-19-11(14)6-13-9-7-21(15,16)8-10(9)22(17,18)12-4-3-5-20-12/h3-5,9-10,13H,2,6-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of ethyl 2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]acetate?
ethyl 2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]acetate has a molecular weight of 367.47 g/mol, XLogP of -0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]acetate is sourced from PubChem (CID 21005919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).