ethyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C14H20Br2N2O6S2 — CID 164831314

IUPACethyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(CNS(=O)(=O)c1cc(Br)sc1Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H20Br2N2O6S2/c1-5-23-12(19)8(18-13(20)24-14(2,3)4)7-17-26(21,22)9-6-10(15)25-11(9)16/h6,8,17H,5,7H2,1-4H3,(H,18,20)
InChIKeyOTIUQUWZKCMEQP-UHFFFAOYSA-N
MW536.26 g/mol
LogP3.01
Rot. Bonds7

About ethyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 164831314) has the molecular formula C14H20Br2N2O6S2 and a molecular weight of 536.26 g/mol. Its IUPAC name is ethyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID164831314
Molecular FormulaC14H20Br2N2O6S2
Molecular Weight536.26 g/mol
Exact Mass533.91
IUPAC Nameethyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(CNS(=O)(=O)c1cc(Br)sc1Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H20Br2N2O6S2/c1-5-23-12(19)8(18-13(20)24-14(2,3)4)7-17-26(21,22)9-6-10(15)25-11(9)16/h6,8,17H,5,7H2,1-4H3,(H,18,20)
InChIKeyOTIUQUWZKCMEQP-UHFFFAOYSA-N
XLogP3.01
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.26
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dibromo-N-propylthiophene-3-sulfonamide
CID 43212966
ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67582368
4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid
CID 23615126
ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 170900777
ethyl (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155904954
ethyl 3-(2-fluoro-4,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158487425
methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]propanoate
CID 60652067
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620
tert-butyl N-[(2S)-1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamate
CID 142482231
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 11831564
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 164831314) is ethyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)C(CNS(=O)(=O)c1cc(Br)sc1Br)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is OTIUQUWZKCMEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2N2O6S2/c1-5-23-12(19)8(18-13(20)24-14(2,3)4)7-17-26(21,22)9-6-10(15)25-11(9)16/h6,8,17H,5,7H2,1-4H3,(H,18,20).
What are the key properties of ethyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 536.26 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 164831314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).