ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-4-methylthiophene-3-carbonyl]amino]-3-methylsulfanylpropanoate

C19H28N2O6S3 — CID 58451806

IUPACethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-4-methylthiophene-3-carbonyl]amino]-3-methylsulfanylpropanoate
SMILESCCOC(=O)C(CSC)NC(=O)c1csc(C(=O)NC(CSC)C(=O)OCC)c1C
InChIInChI=1S/C19H28N2O6S3/c1-6-26-18(24)13(9-28-4)20-16(22)12-8-30-15(11(12)3)17(23)21-14(10-29-5)19(25)27-7-2/h8,13-14H,6-7,9-10H2,1-5H3,(H,20,22)(H,21,23)
InChIKeyDXEDVEUETXWKTA-UHFFFAOYSA-N
MW476.64 g/mol
LogP2.11
Rot. Bonds12

About ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-4-methylthiophene-3-carbonyl]amino]-3-methylsulfanylpropanoate

ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-4-methylthiophene-3-carbonyl]amino]-3-methylsulfanylpropanoate (PubChem CID 58451806) has the molecular formula C19H28N2O6S3 and a molecular weight of 476.64 g/mol. Its IUPAC name is ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-4-methylthiophene-3-carbonyl]amino]-3-methylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-4-methylthiophene-3-carbonyl]amino]-3-methylsulfanylpropanoate
PubChem CID58451806
Molecular FormulaC19H28N2O6S3
Molecular Weight476.64 g/mol
Exact Mass476.11
IUPAC Nameethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-4-methylthiophene-3-carbonyl]amino]-3-methylsulfanylpropanoate
SMILESCCOC(=O)C(CSC)NC(=O)c1csc(C(=O)NC(CSC)C(=O)OCC)c1C
InChIInChI=1S/C19H28N2O6S3/c1-6-26-18(24)13(9-28-4)20-16(22)12-8-30-15(11(12)3)17(23)21-14(10-29-5)19(25)27-7-2/h8,13-14H,6-7,9-10H2,1-5H3,(H,20,22)(H,21,23)
InChIKeyDXEDVEUETXWKTA-UHFFFAOYSA-N
XLogP2.11
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-4-methylthiophene-3-carbonyl]amino]-3-methylsulfanylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

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
ethyl (2R)-3-methylsulfanyl-2-[(2-phenylbenzoyl)amino]propanoate
CID 67365397
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620
diethyl 2-[(3-chlorothiophene-2-carbonyl)amino]propanedioate
CID 80642748
ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 35526508
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
butyl (2R)-3-methylsulfanyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate
CID 71128791
ethyl 2-benzamido-3-tert-butylsulfanylpropanoate
CID 68746269
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
methyl 2-[[2-[3-[(1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]-3-methylsulfanylpropanoate
CID 147479342
4-methyl-N-(3-methylpentan-2-yl)-5-sulfamoylthiophene-3-carboxamide
CID 79818480
methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate
CID 59949684

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-4-methylthiophene-3-carbonyl]amino]-3-methylsulfanylpropanoate?
The IUPAC name of ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-4-methylthiophene-3-carbonyl]amino]-3-methylsulfanylpropanoate (CID 58451806) is ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-4-methylthiophene-3-carbonyl]amino]-3-methylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-4-methylthiophene-3-carbonyl]amino]-3-methylsulfanylpropanoate?
The canonical SMILES for ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-4-methylthiophene-3-carbonyl]amino]-3-methylsulfanylpropanoate is CCOC(=O)C(CSC)NC(=O)c1csc(C(=O)NC(CSC)C(=O)OCC)c1C.
What is the InChIKey of ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-4-methylthiophene-3-carbonyl]amino]-3-methylsulfanylpropanoate?
The InChIKey is DXEDVEUETXWKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6S3/c1-6-26-18(24)13(9-28-4)20-16(22)12-8-30-15(11(12)3)17(23)21-14(10-29-5)19(25)27-7-2/h8,13-14H,6-7,9-10H2,1-5H3,(H,20,22)(H,21,23).
What are the key properties of ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-4-methylthiophene-3-carbonyl]amino]-3-methylsulfanylpropanoate?
ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-4-methylthiophene-3-carbonyl]amino]-3-methylsulfanylpropanoate has a molecular weight of 476.64 g/mol, XLogP of 2.11, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-4-methylthiophene-3-carbonyl]amino]-3-methylsulfanylpropanoate is sourced from PubChem (CID 58451806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).