3-[(5-bromo-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid

C16H15BrN2O3S2 — CID 134823469

IUPAC3-[(5-bromo-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSC2NC(=O)C(Br)C(c3cccs3)N2)c1
InChIInChI=1S/C16H15BrN2O3S2/c17-12-13(11-5-2-6-23-11)18-16(19-14(12)20)24-8-9-3-1-4-10(7-9)15(21)22/h1-7,12-13,16,18H,8H2,(H,19,20)(H,21,22)
InChIKeyRZODPEDKHSIAAP-UHFFFAOYSA-N
MW427.35 g/mol
LogP3.19
Rot. Bonds5

About 3-[(5-bromo-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid

3-[(5-bromo-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 134823469) has the molecular formula C16H15BrN2O3S2 and a molecular weight of 427.35 g/mol. Its IUPAC name is 3-[(5-bromo-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
PubChem CID134823469
Molecular FormulaC16H15BrN2O3S2
Molecular Weight427.35 g/mol
Exact Mass425.97
IUPAC Name3-[(5-bromo-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSC2NC(=O)C(Br)C(c3cccs3)N2)c1
InChIInChI=1S/C16H15BrN2O3S2/c17-12-13(11-5-2-6-23-11)18-16(19-14(12)20)24-8-9-3-1-4-10(7-9)15(21)22/h1-7,12-13,16,18H,8H2,(H,19,20)(H,21,22)
InChIKeyRZODPEDKHSIAAP-UHFFFAOYSA-N
XLogP3.19
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(5-bromo-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid (CID 134823469) is 3-[(5-bromo-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(5-bromo-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(5-bromo-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid is O=C(O)c1cccc(CSC2NC(=O)C(Br)C(c3cccs3)N2)c1.
What is the InChIKey of 3-[(5-bromo-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is RZODPEDKHSIAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3S2/c17-12-13(11-5-2-6-23-11)18-16(19-14(12)20)24-8-9-3-1-4-10(7-9)15(21)22/h1-7,12-13,16,18H,8H2,(H,19,20)(H,21,22).
What are the key properties of 3-[(5-bromo-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
3-[(5-bromo-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 427.35 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 134823469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).