5-[[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C45H38N6O8S2 — CID 90364082

About 5-[[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 90364082) has the molecular formula C45H38N6O8S2 and a molecular weight of 854.97 g/mol. Its IUPAC name is 5-[[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 90364082
• Molecular Formula: C45H38N6O8S2
• Molecular Weight: 854.97 g/mol
• Exact Mass: 854.22
• IUPAC Name: 5-[[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: Cc1ccc(-c2cc3c(cc2Sc2nc4c(N)nccc4n2CCCN(C(=S)Nc2ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c2)C(C)C)OCO3)o1
• InChI: InChI=1S/C45H38N6O8S2/c1-23(2)50(44(60)48-25-6-9-28(31(17-25)43(54)55)40-29-10-7-26(52)18-35(29)59-36-19-27(53)8-11-30(36)40)15-4-16-51-33-13-14-47-42(46)41(33)49-45(51)61-39-21-38-37(56-22-57-38)20-32(39)34-12-5-24(3)58-34/h5-14,17-21,23,52H,4,15-16,22H2,1-3H3,(H2,46,47)(H,48,60)(H,54,55)
• InChIKey: GQEKPJCEYGXYIS-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 191.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.97
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 90364082) is 5-[[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is Cc1ccc(-c2cc3c(cc2Sc2nc4c(N)nccc4n2CCCN(C(=S)Nc2ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c2)C(C)C)OCO3)o1.

What is the InChIKey of 5-[[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is GQEKPJCEYGXYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N6O8S2/c1-23(2)50(44(60)48-25-6-9-28(31(17-25)43(54)55)40-29-10-7-26(52)18-35(29)59-36-19-27(53)8-11-30(36)40)15-4-16-51-33-13-14-47-42(46)41(33)49-45(51)61-39-21-38-37(56-22-57-38)20-32(39)34-12-5-24(3)58-34/h5-14,17-21,23,52H,4,15-16,22H2,1-3H3,(H2,46,47)(H,48,60)(H,54,55).

What are the key properties of 5-[[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 854.97 g/mol, XLogP of 9.24, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[4-amino-2-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl-propan-2-ylcarbamothioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 90364082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).