[4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamic acid

C19H13BrN4O5S — CID 91031342

IUPAC[4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamic acid
SMILESO=C(O)Nc1ccc(Sc2ccc(C(=O)Nc3cncc(Br)c3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H13BrN4O5S/c20-12-8-14(10-21-9-12)22-18(25)11-1-6-17(16(7-11)24(28)29)30-15-4-2-13(3-5-15)23-19(26)27/h1-10,23H,(H,22,25)(H,26,27)
InChIKeyDYILRIVSMCCKED-UHFFFAOYSA-N
MW489.31 g/mol
LogP5.25
Rot. Bonds6

About [4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamic acid

[4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamic acid (PubChem CID 91031342) has the molecular formula C19H13BrN4O5S and a molecular weight of 489.31 g/mol. Its IUPAC name is [4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamic acid.

Molecular Properties

Compound Name[4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamic acid
PubChem CID91031342
Molecular FormulaC19H13BrN4O5S
Molecular Weight489.31 g/mol
Exact Mass487.98
IUPAC Name[4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamic acid
SMILESO=C(O)Nc1ccc(Sc2ccc(C(=O)Nc3cncc(Br)c3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H13BrN4O5S/c20-12-8-14(10-21-9-12)22-18(25)11-1-6-17(16(7-11)24(28)29)30-15-4-2-13(3-5-15)23-19(26)27/h1-10,23H,(H,22,25)(H,26,27)
InChIKeyDYILRIVSMCCKED-UHFFFAOYSA-N
XLogP5.25
TPSA134.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.31
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamic acid?
The IUPAC name of [4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamic acid (CID 91031342) is [4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamic acid.
What is the SMILES notation for [4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamic acid?
The canonical SMILES for [4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamic acid is O=C(O)Nc1ccc(Sc2ccc(C(=O)Nc3cncc(Br)c3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamic acid?
The InChIKey is DYILRIVSMCCKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4O5S/c20-12-8-14(10-21-9-12)22-18(25)11-1-6-17(16(7-11)24(28)29)30-15-4-2-13(3-5-15)23-19(26)27/h1-10,23H,(H,22,25)(H,26,27).
What are the key properties of [4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamic acid?
[4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamic acid has a molecular weight of 489.31 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamic acid is sourced from PubChem (CID 91031342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).