3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylic acid

C29H24N6O7S — CID 176920216

About 3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylic acid

3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylic acid (PubChem CID 176920216) has the molecular formula C29H24N6O7S and a molecular weight of 600.61 g/mol. Its IUPAC name is 3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylic acid
• PubChem CID: 176920216
• Molecular Formula: C29H24N6O7S
• Molecular Weight: 600.61 g/mol
• Exact Mass: 600.14
• IUPAC Name: 3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylic acid
• SMILES: Nc1nc2ccc(NC(=O)c3cc4c(cc3-c3ccc(C(=O)NC[C@@H](O)CO)nc3C(=O)O)OCc3ccsc3-4)cc2[nH]1
• InChI: InChI=1S/C29H24N6O7S/c30-29-34-20-3-1-14(7-22(20)35-29)32-26(38)18-8-19-23(42-12-13-5-6-43-25(13)19)9-17(18)16-2-4-21(33-24(16)28(40)41)27(39)31-10-15(37)11-36/h1-9,15,36-37H,10-12H2,(H,31,39)(H,32,38)(H,40,41)(H3,30,34,35)/t15-/m1/s1
• InChIKey: PKRUEFIYOZMYKM-OAHLLOKOSA-N
• XLogP: 2.86
• TPSA: 212.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.61
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylic acid (CID 176920216) is 3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylic acid is Nc1nc2ccc(NC(=O)c3cc4c(cc3-c3ccc(C(=O)NC[C@@H](O)CO)nc3C(=O)O)OCc3ccsc3-4)cc2[nH]1.

What is the InChIKey of 3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylic acid?

The InChIKey is PKRUEFIYOZMYKM-OAHLLOKOSA-N. The full InChI is InChI=1S/C29H24N6O7S/c30-29-34-20-3-1-14(7-22(20)35-29)32-26(38)18-8-19-23(42-12-13-5-6-43-25(13)19)9-17(18)16-2-4-21(33-24(16)28(40)41)27(39)31-10-15(37)11-36/h1-9,15,36-37H,10-12H2,(H,31,39)(H,32,38)(H,40,41)(H3,30,34,35)/t15-/m1/s1.

What are the key properties of 3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylic acid?

3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylic acid has a molecular weight of 600.61 g/mol, XLogP of 2.86, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 176920216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).