CID 123677872

C13H14NO3S- — CID 123677872

IUPAC—
SMILESCCOC(=O)c1c[nH]c2c(c1=O)=CC=[S-](C)=CC=2
InChIInChI=1S/C13H14NO3S/c1-3-17-13(16)10-8-14-11-5-7-18(2)6-4-9(11)12(10)15/h4-8,14H,3H2,1-2H3/q-1
InChIKeyAAPKKLKMWMZKML-UHFFFAOYSA-N
MW264.33 g/mol
LogP-1.02
Rot. Bonds2

About CID 123677872

CID 123677872 (PubChem CID 123677872) has the molecular formula C13H14NO3S- and a molecular weight of 264.33 g/mol.

Molecular Properties

Compound NameCID 123677872
PubChem CID123677872
Molecular FormulaC13H14NO3S-
Molecular Weight264.33 g/mol
Exact Mass264.07
IUPAC Name—
SMILESCCOC(=O)c1c[nH]c2c(c1=O)=CC=[S-](C)=CC=2
InChIInChI=1S/C13H14NO3S/c1-3-17-13(16)10-8-14-11-5-7-18(2)6-4-9(11)12(10)15/h4-8,14H,3H2,1-2H3/q-1
InChIKeyAAPKKLKMWMZKML-UHFFFAOYSA-N
XLogP-1.02
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate
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ethyl 5-fluoro-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
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ethyl 6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 134667746
ethyl 6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridine-3-carboxylate
CID 133106172
ethyl 8-oxo-5H-pyrido[2,3-b]pyrazine-7-carboxylate
CID 16740433
ethyl 4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
CID 131436081
ethyl 6-ethoxy-4-oxo-1H-1,8-naphthyridine-3-carboxylate
CID 19374333
ethyl 6-bromo-8-chloro-4-oxo-1H-quinoline-3-carboxylate
CID 2797073
ethyl 1-methyl-4-oxo-7H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135692708
ethyl 7-oxo-4H-thiadiazolo[4,5-b]pyridine-6-carboxylate
CID 58332139
ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 78358217
ethyl 2-chloro-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate
CID 13217735

Frequently Asked Questions

What is the IUPAC name of CID 123677872?
The IUPAC name of CID 123677872 (CID 123677872) is not available.
What is the SMILES notation for CID 123677872?
The canonical SMILES for CID 123677872 is CCOC(=O)c1c[nH]c2c(c1=O)=CC=[S-](C)=CC=2.
What is the InChIKey of CID 123677872?
The InChIKey is AAPKKLKMWMZKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14NO3S/c1-3-17-13(16)10-8-14-11-5-7-18(2)6-4-9(11)12(10)15/h4-8,14H,3H2,1-2H3/q-1.
What are the key properties of CID 123677872?
CID 123677872 has a molecular weight of 264.33 g/mol, XLogP of -1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123677872 is sourced from PubChem (CID 123677872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).