2-[(5-ethoxycarbonyl-2,6-dimethyl-3-pyridinyl)carbamoylsulfanyl]acetic acid

C13H16N2O5S — CID 2377077

IUPAC2-[(5-ethoxycarbonyl-2,6-dimethyl-3-pyridinyl)carbamoylsulfanyl]acetic acid
SMILESCCOC(=O)c1cc(NC(=O)SCC(=O)O)c(C)nc1C
InChIInChI=1S/C13H16N2O5S/c1-4-20-12(18)9-5-10(8(3)14-7(9)2)15-13(19)21-6-11(16)17/h5H,4,6H2,1-3H3,(H,15,19)(H,16,17)
InChIKeyJKDYOXCHMBXYNT-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.22
Rot. Bonds5

About 2-[(5-ethoxycarbonyl-2,6-dimethyl-3-pyridinyl)carbamoylsulfanyl]acetic acid

2-[(5-ethoxycarbonyl-2,6-dimethyl-3-pyridinyl)carbamoylsulfanyl]acetic acid (PubChem CID 2377077) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[(5-ethoxycarbonyl-2,6-dimethyl-3-pyridinyl)carbamoylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-ethoxycarbonyl-2,6-dimethyl-3-pyridinyl)carbamoylsulfanyl]acetic acid
PubChem CID2377077
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name2-[(5-ethoxycarbonyl-2,6-dimethyl-3-pyridinyl)carbamoylsulfanyl]acetic acid
SMILESCCOC(=O)c1cc(NC(=O)SCC(=O)O)c(C)nc1C
InChIInChI=1S/C13H16N2O5S/c1-4-20-12(18)9-5-10(8(3)14-7(9)2)15-13(19)21-6-11(16)17/h5H,4,6H2,1-3H3,(H,15,19)(H,16,17)
InChIKeyJKDYOXCHMBXYNT-UHFFFAOYSA-N
XLogP2.22
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.22
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 2-[(5-ethoxycarbonyl-2,6-dimethyl-3-pyridinyl)carbamoylsulfanyl]acetic acid?
The IUPAC name of 2-[(5-ethoxycarbonyl-2,6-dimethyl-3-pyridinyl)carbamoylsulfanyl]acetic acid (CID 2377077) is 2-[(5-ethoxycarbonyl-2,6-dimethyl-3-pyridinyl)carbamoylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-ethoxycarbonyl-2,6-dimethyl-3-pyridinyl)carbamoylsulfanyl]acetic acid?
The canonical SMILES for 2-[(5-ethoxycarbonyl-2,6-dimethyl-3-pyridinyl)carbamoylsulfanyl]acetic acid is CCOC(=O)c1cc(NC(=O)SCC(=O)O)c(C)nc1C.
What is the InChIKey of 2-[(5-ethoxycarbonyl-2,6-dimethyl-3-pyridinyl)carbamoylsulfanyl]acetic acid?
The InChIKey is JKDYOXCHMBXYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-4-20-12(18)9-5-10(8(3)14-7(9)2)15-13(19)21-6-11(16)17/h5H,4,6H2,1-3H3,(H,15,19)(H,16,17).
What are the key properties of 2-[(5-ethoxycarbonyl-2,6-dimethyl-3-pyridinyl)carbamoylsulfanyl]acetic acid?
2-[(5-ethoxycarbonyl-2,6-dimethyl-3-pyridinyl)carbamoylsulfanyl]acetic acid has a molecular weight of 312.35 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethoxycarbonyl-2,6-dimethyl-3-pyridinyl)carbamoylsulfanyl]acetic acid is sourced from PubChem (CID 2377077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).