S-[2-[(3-amino-3-oxopropyl)carbamoyl]-6-methoxyphenyl] pyridine-3-carbothioate

C17H17N3O4S — CID 3013490

IUPACS-[2-[(3-amino-3-oxopropyl)carbamoyl]-6-methoxyphenyl] pyridine-3-carbothioate
SMILESCOc1cccc(C(=O)NCCC(N)=O)c1SC(=O)c1cccnc1
InChIInChI=1S/C17H17N3O4S/c1-24-13-6-2-5-12(16(22)20-9-7-14(18)21)15(13)25-17(23)11-4-3-8-19-10-11/h2-6,8,10H,7,9H2,1H3,(H2,18,21)(H,20,22)
InChIKeyQBVHFUOXUDQNMK-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.63
Rot. Bonds7

About S-[2-[(3-amino-3-oxopropyl)carbamoyl]-6-methoxyphenyl] pyridine-3-carbothioate

S-[2-[(3-amino-3-oxopropyl)carbamoyl]-6-methoxyphenyl] pyridine-3-carbothioate (PubChem CID 3013490) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is S-[2-[(3-amino-3-oxopropyl)carbamoyl]-6-methoxyphenyl] pyridine-3-carbothioate.

Molecular Properties

Compound NameS-[2-[(3-amino-3-oxopropyl)carbamoyl]-6-methoxyphenyl] pyridine-3-carbothioate
PubChem CID3013490
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameS-[2-[(3-amino-3-oxopropyl)carbamoyl]-6-methoxyphenyl] pyridine-3-carbothioate
SMILESCOc1cccc(C(=O)NCCC(N)=O)c1SC(=O)c1cccnc1
InChIInChI=1S/C17H17N3O4S/c1-24-13-6-2-5-12(16(22)20-9-7-14(18)21)15(13)25-17(23)11-4-3-8-19-10-11/h2-6,8,10H,7,9H2,1H3,(H2,18,21)(H,20,22)
InChIKeyQBVHFUOXUDQNMK-UHFFFAOYSA-N
XLogP1.63
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[(3-amino-3-oxopropyl)carbamoyl]-6-methoxyphenyl] pyridine-3-carbothioate?
The IUPAC name of S-[2-[(3-amino-3-oxopropyl)carbamoyl]-6-methoxyphenyl] pyridine-3-carbothioate (CID 3013490) is S-[2-[(3-amino-3-oxopropyl)carbamoyl]-6-methoxyphenyl] pyridine-3-carbothioate.
What is the SMILES notation for S-[2-[(3-amino-3-oxopropyl)carbamoyl]-6-methoxyphenyl] pyridine-3-carbothioate?
The canonical SMILES for S-[2-[(3-amino-3-oxopropyl)carbamoyl]-6-methoxyphenyl] pyridine-3-carbothioate is COc1cccc(C(=O)NCCC(N)=O)c1SC(=O)c1cccnc1.
What is the InChIKey of S-[2-[(3-amino-3-oxopropyl)carbamoyl]-6-methoxyphenyl] pyridine-3-carbothioate?
The InChIKey is QBVHFUOXUDQNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-24-13-6-2-5-12(16(22)20-9-7-14(18)21)15(13)25-17(23)11-4-3-8-19-10-11/h2-6,8,10H,7,9H2,1H3,(H2,18,21)(H,20,22).
What are the key properties of S-[2-[(3-amino-3-oxopropyl)carbamoyl]-6-methoxyphenyl] pyridine-3-carbothioate?
S-[2-[(3-amino-3-oxopropyl)carbamoyl]-6-methoxyphenyl] pyridine-3-carbothioate has a molecular weight of 359.41 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(3-amino-3-oxopropyl)carbamoyl]-6-methoxyphenyl] pyridine-3-carbothioate is sourced from PubChem (CID 3013490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).