ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]-3-methylsulfanylpropanoate

C20H28N2O8S3 — CID 58451889

IUPACethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]-3-methylsulfanylpropanoate
SMILESCCOC(=O)C(CSC)NC(=O)c1sc(C(=O)NC(CSC)C(=O)OCC)c2c1OCCO2
InChIInChI=1S/C20H28N2O8S3/c1-5-27-19(25)11(9-31-3)21-17(23)15-13-14(30-8-7-29-13)16(33-15)18(24)22-12(10-32-4)20(26)28-6-2/h11-12H,5-10H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyFASNKPMNKBCCDR-UHFFFAOYSA-N
MW520.65 g/mol
LogP1.57
Rot. Bonds12

About ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]-3-methylsulfanylpropanoate

ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]-3-methylsulfanylpropanoate (PubChem CID 58451889) has the molecular formula C20H28N2O8S3 and a molecular weight of 520.65 g/mol. Its IUPAC name is ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]-3-methylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]-3-methylsulfanylpropanoate
PubChem CID58451889
Molecular FormulaC20H28N2O8S3
Molecular Weight520.65 g/mol
Exact Mass520.10
IUPAC Nameethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]-3-methylsulfanylpropanoate
SMILESCCOC(=O)C(CSC)NC(=O)c1sc(C(=O)NC(CSC)C(=O)OCC)c2c1OCCO2
InChIInChI=1S/C20H28N2O8S3/c1-5-27-19(25)11(9-31-3)21-17(23)15-13-14(30-8-7-29-13)16(33-15)18(24)22-12(10-32-4)20(26)28-6-2/h11-12H,5-10H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyFASNKPMNKBCCDR-UHFFFAOYSA-N
XLogP1.57
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]-3-methylsulfanylpropanoate with MolForge

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Related Compounds

ethyl 3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-2-[[5-[[3-[[(2S)-2-amino-3-sulfanylpropanoyl]disulfanyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]propanoate
CID 88907410
ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-4-methylthiophene-3-carbonyl]amino]-3-methylsulfanylpropanoate
CID 58451806
ethyl (2R)-3-methylsulfanyl-2-[(2-phenylbenzoyl)amino]propanoate
CID 67365397
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620
ethyl 2-[[5-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-3,4-dihydroxythiophene-2-carbonyl]amino]-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propanoate
CID 58451898
ethyl 4-amino-4-oxo-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]butanoate
CID 156523807
methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate
CID 59949684
diethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate
CID 33245236
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624198
methyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624141
ethyl 2-acetamido-3-acetylsulfanylpropanoate
CID 10263396

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]-3-methylsulfanylpropanoate?
The IUPAC name of ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]-3-methylsulfanylpropanoate (CID 58451889) is ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]-3-methylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]-3-methylsulfanylpropanoate?
The canonical SMILES for ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]-3-methylsulfanylpropanoate is CCOC(=O)C(CSC)NC(=O)c1sc(C(=O)NC(CSC)C(=O)OCC)c2c1OCCO2.
What is the InChIKey of ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]-3-methylsulfanylpropanoate?
The InChIKey is FASNKPMNKBCCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O8S3/c1-5-27-19(25)11(9-31-3)21-17(23)15-13-14(30-8-7-29-13)16(33-15)18(24)22-12(10-32-4)20(26)28-6-2/h11-12H,5-10H2,1-4H3,(H,21,23)(H,22,24).
What are the key properties of ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]-3-methylsulfanylpropanoate?
ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]-3-methylsulfanylpropanoate has a molecular weight of 520.65 g/mol, XLogP of 1.57, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbonyl]amino]-3-methylsulfanylpropanoate is sourced from PubChem (CID 58451889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).