[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

C19H22BrN3O5S3 — CID 170316516

About [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

[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 (PubChem CID 170316516) has the molecular formula C19H22BrN3O5S3 and a molecular weight of 548.51 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 170316516
• Molecular Formula: C19H22BrN3O5S3
• Molecular Weight: 548.51 g/mol
• Exact Mass: 546.99
• IUPAC Name: [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
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(O)c1sc2c(N(Cc3cccs3)C(=O)O)snc2c1Br
• InChI: InChI=1S/C19H22BrN3O5S3/c1-9(21-17(25)28-19(2,3)4)13(24)14-11(20)12-15(30-14)16(31-22-12)23(18(26)27)8-10-6-5-7-29-10/h5-7,9,13,24H,8H2,1-4H3,(H,21,25)(H,26,27)/t9-,13?/m0/s1
• InChIKey: UGWOCECVLBVXJI-LLTODGECSA-N
• XLogP: 5.81
• TPSA: 111.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is C[C@H](NC(=O)OC(C)(C)C)C(O)c1sc2c(N(Cc3cccs3)C(=O)O)snc2c1Br.

What is the InChIKey of [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?

The InChIKey is UGWOCECVLBVXJI-LLTODGECSA-N. The full InChI is InChI=1S/C19H22BrN3O5S3/c1-9(21-17(25)28-19(2,3)4)13(24)14-11(20)12-15(30-14)16(31-22-12)23(18(26)27)8-10-6-5-7-29-10/h5-7,9,13,24H,8H2,1-4H3,(H,21,25)(H,26,27)/t9-,13?/m0/s1.

What are the key properties of [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?

[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 has a molecular weight of 548.51 g/mol, XLogP of 5.81, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 170316516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).