2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid

C18H15N3O3S2 — CID 169152346

IUPAC2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid
SMILESCSNc1cccc(NC(=O)c2cc(-c3cc(C(=O)O)ccn3)cs2)c1
InChIInChI=1S/C18H15N3O3S2/c1-25-21-14-4-2-3-13(9-14)20-17(22)16-8-12(10-26-16)15-7-11(18(23)24)5-6-19-15/h2-10,21H,1H3,(H,20,22)(H,23,24)
InChIKeyZYVIOCWIOSLEGL-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.45
Rot. Bonds6

About 2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid

2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid (PubChem CID 169152346) has the molecular formula C18H15N3O3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid
PubChem CID169152346
Molecular FormulaC18H15N3O3S2
Molecular Weight385.47 g/mol
Exact Mass385.06
IUPAC Name2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid
SMILESCSNc1cccc(NC(=O)c2cc(-c3cc(C(=O)O)ccn3)cs2)c1
InChIInChI=1S/C18H15N3O3S2/c1-25-21-14-4-2-3-13(9-14)20-17(22)16-8-12(10-26-16)15-7-11(18(23)24)5-6-19-15/h2-10,21H,1H3,(H,20,22)(H,23,24)
InChIKeyZYVIOCWIOSLEGL-UHFFFAOYSA-N
XLogP4.45
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid (CID 169152346) is 2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid is CSNc1cccc(NC(=O)c2cc(-c3cc(C(=O)O)ccn3)cs2)c1.
What is the InChIKey of 2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid?
The InChIKey is ZYVIOCWIOSLEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S2/c1-25-21-14-4-2-3-13(9-14)20-17(22)16-8-12(10-26-16)15-7-11(18(23)24)5-6-19-15/h2-10,21H,1H3,(H,20,22)(H,23,24).
What are the key properties of 2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid?
2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid has a molecular weight of 385.47 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 169152346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).