3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid

C26H31BrN4O5S2 — CID 134587492

About 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid

3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid (PubChem CID 134587492) has the molecular formula C26H31BrN4O5S2 and a molecular weight of 623.60 g/mol. Its IUPAC name is 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
• PubChem CID: 134587492
• Molecular Formula: C26H31BrN4O5S2
• Molecular Weight: 623.60 g/mol
• Exact Mass: 622.09
• IUPAC Name: 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
• SMILES: CC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3cc(Br)ccc3s1)CCN(C(=O)O)C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H31BrN4O5S2/c1-14(2)31(25(35)36-26(3,4)5)11-9-20(32)29-23-21(16-8-10-30(24(33)34)13-19(16)38-23)22-28-17-12-15(27)6-7-18(17)37-22/h6-7,12,14H,8-11,13H2,1-5H3,(H,29,32)(H,33,34)
• InChIKey: OGNTXXYALAEFEK-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.60
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?

The IUPAC name of 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid (CID 134587492) is 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid.

What is the SMILES notation for 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?

The canonical SMILES for 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid is CC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3cc(Br)ccc3s1)CCN(C(=O)O)C2)C(=O)OC(C)(C)C.

What is the InChIKey of 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?

The InChIKey is OGNTXXYALAEFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN4O5S2/c1-14(2)31(25(35)36-26(3,4)5)11-9-20(32)29-23-21(16-8-10-30(24(33)34)13-19(16)38-23)22-28-17-12-15(27)6-7-18(17)37-22/h6-7,12,14H,8-11,13H2,1-5H3,(H,29,32)(H,33,34).

What are the key properties of 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?

3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid has a molecular weight of 623.60 g/mol, XLogP of 6.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 134587492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).