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

C16H16N2O3S2 — CID 134823473

IUPAC3-[(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C1CC(c2cccs2)NC(SCc2cccc(C(=O)O)c2)N1
InChIInChI=1S/C16H16N2O3S2/c19-14-8-12(13-5-2-6-22-13)17-16(18-14)23-9-10-3-1-4-11(7-10)15(20)21/h1-7,12,16-17H,8-9H2,(H,18,19)(H,20,21)
InChIKeyUJIHKHYCGRJESJ-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.81
Rot. Bonds5

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

3-[(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 134823473) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-[(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
PubChem CID134823473
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Name3-[(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C1CC(c2cccs2)NC(SCc2cccc(C(=O)O)c2)N1
InChIInChI=1S/C16H16N2O3S2/c19-14-8-12(13-5-2-6-22-13)17-16(18-14)23-9-10-3-1-4-11(7-10)15(20)21/h1-7,12,16-17H,8-9H2,(H,18,19)(H,20,21)
InChIKeyUJIHKHYCGRJESJ-UHFFFAOYSA-N
XLogP2.81
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

3-[(5-Cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 78451229
3-[(5-Cyano-4-oxo-6-thiophen-3-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 134823462
3-[(5-Cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 134823463
3-[(5-Bromo-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 134823468
3-[(5-Bromo-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 134823469
3-[(4-Oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 134823472
2-[3-[(5-Cyano-4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]phenyl]acetic acid
CID 134823475
3-[(3-Cyano-6-oxo-4-thiophen-2-ylpiperidin-2-yl)sulfanylmethyl]benzoic acid
CID 169429158
3-[(3-Cyano-6-oxo-4-thiophen-3-ylpiperidin-2-yl)sulfanylmethyl]benzoic acid
CID 169429171
2-[2-[(2-Methyl-1-thiophen-2-ylpropyl)amino]-2-oxoethyl]sulfanylbenzoic acid
CID 17517953
4-[6-Hydroxy-1-methyl-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid
CID 4690327
4-[6-Hydroxy-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate
CID 75635241

Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid (CID 134823473) is 3-[(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid is O=C1CC(c2cccs2)NC(SCc2cccc(C(=O)O)c2)N1.
What is the InChIKey of 3-[(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is UJIHKHYCGRJESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c19-14-8-12(13-5-2-6-22-13)17-16(18-14)23-9-10-3-1-4-11(7-10)15(20)21/h1-7,12,16-17H,8-9H2,(H,18,19)(H,20,21).
What are the key properties of 3-[(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
3-[(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 348.45 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxo-6-thiophen-2-yl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 134823473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).