5-bromo-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carboxylic acid;propane

C15H23BrN2O5S — CID 142482224

IUPAC5-bromo-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carboxylic acid;propane
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cc(Br)sc1C(=O)O.CCC
InChIInChI=1S/C12H15BrN2O5S.C3H8/c1-12(2,3)20-11(19)14-5-8(16)15-6-4-7(13)21-9(6)10(17)18;1-3-2/h4H,5H2,1-3H3,(H,14,19)(H,15,16)(H,17,18);3H2,1-2H3
InChIKeyRNDIRPPLCYRXBX-UHFFFAOYSA-N
MW423.33 g/mol
LogP4.09
Rot. Bonds4

About 5-bromo-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carboxylic acid;propane

5-bromo-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carboxylic acid;propane (PubChem CID 142482224) has the molecular formula C15H23BrN2O5S and a molecular weight of 423.33 g/mol. Its IUPAC name is 5-bromo-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carboxylic acid;propane.

Molecular Properties

Compound Name5-bromo-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carboxylic acid;propane
PubChem CID142482224
Molecular FormulaC15H23BrN2O5S
Molecular Weight423.33 g/mol
Exact Mass422.05
IUPAC Name5-bromo-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carboxylic acid;propane
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cc(Br)sc1C(=O)O.CCC
InChIInChI=1S/C12H15BrN2O5S.C3H8/c1-12(2,3)20-11(19)14-5-8(16)15-6-4-7(13)21-9(6)10(17)18;1-3-2/h4H,5H2,1-3H3,(H,14,19)(H,15,16)(H,17,18);3H2,1-2H3
InChIKeyRNDIRPPLCYRXBX-UHFFFAOYSA-N
XLogP4.09
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-bromo-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carboxylic acid;propane with MolForge

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Related Compounds

3-acetamido-5-bromothiophene-2-carboxylic acid
CID 82364950
tert-butyl N-[2-[2-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]carbamate
CID 108917414
tert-butyl N-[2-[[5-(dimethylaminosulfanyl)-2-methylthiophen-3-yl]amino]-2-oxoethyl]carbamate
CID 171625364
tert-butyl N-[2-[2-[(3-bromobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917313
tert-butyl N-[(2S)-1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamate
CID 142482231
tert-butyl N-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]carbamate
CID 47451260
tert-butyl N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]carbamate
CID 75526718
tert-butyl N-[2-(5-bromo-2-carbamoyl-4-phosphanylanilino)-2-oxoethyl]carbamate
CID 178029170
tert-butyl N-[2-(2-chloro-4-methoxyanilino)-2-oxoethyl]carbamate
CID 86860346
tert-butyl N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamate
CID 25239151
tert-butyl N-[2-(2,3-dimethylanilino)-2-oxoethyl]carbamate
CID 23200830
tert-butyl N-[2-(2-fluoro-4-hydroxyanilino)-2-oxoethyl]carbamate
CID 165341337

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carboxylic acid;propane?
The IUPAC name of 5-bromo-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carboxylic acid;propane (CID 142482224) is 5-bromo-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carboxylic acid;propane.
What is the SMILES notation for 5-bromo-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carboxylic acid;propane?
The canonical SMILES for 5-bromo-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carboxylic acid;propane is CC(C)(C)OC(=O)NCC(=O)Nc1cc(Br)sc1C(=O)O.CCC.
What is the InChIKey of 5-bromo-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carboxylic acid;propane?
The InChIKey is RNDIRPPLCYRXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O5S.C3H8/c1-12(2,3)20-11(19)14-5-8(16)15-6-4-7(13)21-9(6)10(17)18;1-3-2/h4H,5H2,1-3H3,(H,14,19)(H,15,16)(H,17,18);3H2,1-2H3.
What are the key properties of 5-bromo-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carboxylic acid;propane?
5-bromo-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carboxylic acid;propane has a molecular weight of 423.33 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carboxylic acid;propane is sourced from PubChem (CID 142482224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).