dimethyl 4-(4-formamido-2-sulfanylphenyl)pyridine-2,6-dicarboxylate

C16H14N2O5S — CID 137402319

IUPACdimethyl 4-(4-formamido-2-sulfanylphenyl)pyridine-2,6-dicarboxylate
SMILESCOC(=O)c1cc(-c2ccc(NC=O)cc2S)cc(C(=O)OC)n1
InChIInChI=1S/C16H14N2O5S/c1-22-15(20)12-5-9(6-13(18-12)16(21)23-2)11-4-3-10(17-8-19)7-14(11)24/h3-8,24H,1-2H3,(H,17,19)
InChIKeyDXMJTBRPRDSFPQ-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.18
Rot. Bonds5

About dimethyl 4-(4-formamido-2-sulfanylphenyl)pyridine-2,6-dicarboxylate

dimethyl 4-(4-formamido-2-sulfanylphenyl)pyridine-2,6-dicarboxylate (PubChem CID 137402319) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is dimethyl 4-(4-formamido-2-sulfanylphenyl)pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-formamido-2-sulfanylphenyl)pyridine-2,6-dicarboxylate
PubChem CID137402319
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Namedimethyl 4-(4-formamido-2-sulfanylphenyl)pyridine-2,6-dicarboxylate
SMILESCOC(=O)c1cc(-c2ccc(NC=O)cc2S)cc(C(=O)OC)n1
InChIInChI=1S/C16H14N2O5S/c1-22-15(20)12-5-9(6-13(18-12)16(21)23-2)11-4-3-10(17-8-19)7-14(11)24/h3-8,24H,1-2H3,(H,17,19)
InChIKeyDXMJTBRPRDSFPQ-UHFFFAOYSA-N
XLogP2.18
TPSA94.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl 4-(2-methyl-4-sulfanyloxyphenyl)pyridine-2,6-dicarboxylate
CID 137402900
methyl 6-formamidonaphthalene-1-carboxylate
CID 168651733
dimethyl 4-pyrrolidin-1-ylpyridine-2,6-dicarboxylate
CID 138673928
dimethyl 4-propylpyridine-2,6-dicarboxylate
CID 138532950
6-methoxycarbonyl-4-(2-methoxy-4-phenylmethoxyphenyl)pyridine-2-carboxylic acid
CID 67834275
methyl 8-sulfanylquinoline-2-carboxylate
CID 13378243
methyl 6-amino-4-phenylpyridine-2-carboxylate
CID 133098299
N-(4-formamido-2-methoxyphenyl)acetamide
CID 64990664
methyl 6-formyl-2-methylpyrimidine-4-carboxylate
CID 144869326
dimethyl 4-[(E)-2-[4-[4-[(E)-2-[2,6-bis(methoxycarbonyl)-4-pyridinyl]ethenyl]-N-[4-[(E)-2-[2,6-bis(methoxycarbonyl)-4-pyridinyl]ethenyl]phenyl]anilino]phenyl]ethenyl]pyridine-2,6-dicarboxylate
CID 53486705
5-formamido-2-methoxybenzenediazonium
CID 87219285
(5-formamido-2-methylphenyl)boronic acid
CID 168652597

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-formamido-2-sulfanylphenyl)pyridine-2,6-dicarboxylate?
The IUPAC name of dimethyl 4-(4-formamido-2-sulfanylphenyl)pyridine-2,6-dicarboxylate (CID 137402319) is dimethyl 4-(4-formamido-2-sulfanylphenyl)pyridine-2,6-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-formamido-2-sulfanylphenyl)pyridine-2,6-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-formamido-2-sulfanylphenyl)pyridine-2,6-dicarboxylate is COC(=O)c1cc(-c2ccc(NC=O)cc2S)cc(C(=O)OC)n1.
What is the InChIKey of dimethyl 4-(4-formamido-2-sulfanylphenyl)pyridine-2,6-dicarboxylate?
The InChIKey is DXMJTBRPRDSFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S/c1-22-15(20)12-5-9(6-13(18-12)16(21)23-2)11-4-3-10(17-8-19)7-14(11)24/h3-8,24H,1-2H3,(H,17,19).
What are the key properties of dimethyl 4-(4-formamido-2-sulfanylphenyl)pyridine-2,6-dicarboxylate?
dimethyl 4-(4-formamido-2-sulfanylphenyl)pyridine-2,6-dicarboxylate has a molecular weight of 346.36 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-formamido-2-sulfanylphenyl)pyridine-2,6-dicarboxylate is sourced from PubChem (CID 137402319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).