3-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-c][1,2]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C23H28BrN3O6S3 — CID 170316478

IUPAC3-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-c][1,2]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1sc2c(N(Cc3cccs3)C(=O)OC(C)(C)C)snc2c1Br)C(=O)O
InChIInChI=1S/C23H28BrN3O6S3/c1-22(2,3)32-20(30)25-13(19(28)29)10-14-15(24)16-17(35-14)18(36-26-16)27(11-12-8-7-9-34-12)21(31)33-23(4,5)6/h7-9,13H,10-11H2,1-6H3,(H,25,30)(H,28,29)
InChIKeyXPCUCDZCRQVZGH-UHFFFAOYSA-N
MW618.60 g/mol
LogP6.64
Rot. Bonds7

About 3-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-c][1,2]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-c][1,2]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170316478) has the molecular formula C23H28BrN3O6S3 and a molecular weight of 618.60 g/mol. Its IUPAC name is 3-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-c][1,2]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-c][1,2]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170316478
Molecular FormulaC23H28BrN3O6S3
Molecular Weight618.60 g/mol
Exact Mass617.03
IUPAC Name3-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-c][1,2]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1sc2c(N(Cc3cccs3)C(=O)OC(C)(C)C)snc2c1Br)C(=O)O
InChIInChI=1S/C23H28BrN3O6S3/c1-22(2,3)32-20(30)25-13(19(28)29)10-14-15(24)16-17(35-14)18(36-26-16)27(11-12-8-7-9-34-12)21(31)33-23(4,5)6/h7-9,13H,10-11H2,1-6H3,(H,25,30)(H,28,29)
InChIKeyXPCUCDZCRQVZGH-UHFFFAOYSA-N
XLogP6.64
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.60
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-3-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-c][1,2]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 169266194
tert-butyl N-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-(2-trimethylsilylethynyl)thieno[3,2-c][1,2]thiazol-3-yl]-N-(thiophen-2-ylmethyl)carbamate
CID 169266082
[6-bromo-5-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]-(thiophen-2-ylmethyl)carbamic acid
CID 170316516
tert-butyl N-(furan-2-ylmethyl)-N-[6-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]carbamate
CID 170316533
tert-butyl N-(furan-2-ylmethyl)-N-[6-methoxy-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]carbamate
CID 169266154
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
CID 165439016
tert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
CID 138483385
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475
tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid
CID 67871332
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(thiophen-2-ylmethoxy)phenyl]propanoic acid
CID 170881667
tert-butyl N-[(2S)-1-[7-bromo-2-cyano-4-(thiophen-2-ylmethylcarbamoyloxy)thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]carbamate
CID 167364120
tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate
CID 70494675

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-c][1,2]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-c][1,2]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170316478) is 3-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-c][1,2]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-c][1,2]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-c][1,2]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1sc2c(N(Cc3cccs3)C(=O)OC(C)(C)C)snc2c1Br)C(=O)O.
What is the InChIKey of 3-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-c][1,2]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is XPCUCDZCRQVZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O6S3/c1-22(2,3)32-20(30)25-13(19(28)29)10-14-15(24)16-17(35-14)18(36-26-16)27(11-12-8-7-9-34-12)21(31)33-23(4,5)6/h7-9,13H,10-11H2,1-6H3,(H,25,30)(H,28,29).
What are the key properties of 3-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-c][1,2]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-c][1,2]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 618.60 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-c][1,2]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170316478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).