[1-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-3-(pyridin-2-yldisulfanyl)propan-2-yl] hydrogen carbonate

C23H20N4O4S2 — CID 138732556

IUPAC[1-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-3-(pyridin-2-yldisulfanyl)propan-2-yl] hydrogen carbonate
SMILESNC(=O)c1cccc2[nH]c(-c3ccc(CC(CSSc4ccccn4)OC(=O)O)cc3)nc12
InChIInChI=1S/C23H20N4O4S2/c24-21(28)17-4-3-5-18-20(17)27-22(26-18)15-9-7-14(8-10-15)12-16(31-23(29)30)13-32-33-19-6-1-2-11-25-19/h1-11,16H,12-13H2,(H2,24,28)(H,26,27)(H,29,30)
InChIKeyQMTCXDNRICFGJA-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.77
Rot. Bonds9

About [1-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-3-(pyridin-2-yldisulfanyl)propan-2-yl] hydrogen carbonate

[1-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-3-(pyridin-2-yldisulfanyl)propan-2-yl] hydrogen carbonate (PubChem CID 138732556) has the molecular formula C23H20N4O4S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is [1-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-3-(pyridin-2-yldisulfanyl)propan-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-3-(pyridin-2-yldisulfanyl)propan-2-yl] hydrogen carbonate
PubChem CID138732556
Molecular FormulaC23H20N4O4S2
Molecular Weight480.57 g/mol
Exact Mass480.09
IUPAC Name[1-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-3-(pyridin-2-yldisulfanyl)propan-2-yl] hydrogen carbonate
SMILESNC(=O)c1cccc2[nH]c(-c3ccc(CC(CSSc4ccccn4)OC(=O)O)cc3)nc12
InChIInChI=1S/C23H20N4O4S2/c24-21(28)17-4-3-5-18-20(17)27-22(26-18)15-9-7-14(8-10-15)12-16(31-23(29)30)13-32-33-19-6-1-2-11-25-19/h1-11,16H,12-13H2,(H2,24,28)(H,26,27)(H,29,30)
InChIKeyQMTCXDNRICFGJA-UHFFFAOYSA-N
XLogP4.77
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-3-(pyridin-2-yldisulfanyl)propan-2-yl] hydrogen carbonate?
The IUPAC name of [1-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-3-(pyridin-2-yldisulfanyl)propan-2-yl] hydrogen carbonate (CID 138732556) is [1-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-3-(pyridin-2-yldisulfanyl)propan-2-yl] hydrogen carbonate.
What is the SMILES notation for [1-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-3-(pyridin-2-yldisulfanyl)propan-2-yl] hydrogen carbonate?
The canonical SMILES for [1-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-3-(pyridin-2-yldisulfanyl)propan-2-yl] hydrogen carbonate is NC(=O)c1cccc2[nH]c(-c3ccc(CC(CSSc4ccccn4)OC(=O)O)cc3)nc12.
What is the InChIKey of [1-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-3-(pyridin-2-yldisulfanyl)propan-2-yl] hydrogen carbonate?
The InChIKey is QMTCXDNRICFGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S2/c24-21(28)17-4-3-5-18-20(17)27-22(26-18)15-9-7-14(8-10-15)12-16(31-23(29)30)13-32-33-19-6-1-2-11-25-19/h1-11,16H,12-13H2,(H2,24,28)(H,26,27)(H,29,30).
What are the key properties of [1-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-3-(pyridin-2-yldisulfanyl)propan-2-yl] hydrogen carbonate?
[1-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-3-(pyridin-2-yldisulfanyl)propan-2-yl] hydrogen carbonate has a molecular weight of 480.57 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-carbamoyl-1H-benzimidazol-2-yl)phenyl]-3-(pyridin-2-yldisulfanyl)propan-2-yl] hydrogen carbonate is sourced from PubChem (CID 138732556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).