ethane;4-phenyl-5-sulfanyl-6-(sulfanylmethyl)-1,4-dihydropyridine-3-carboxylic acid

C15H19NO2S2 — CID 142038788

IUPACethane;4-phenyl-5-sulfanyl-6-(sulfanylmethyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCC.O=C(O)C1=CNC(CS)=C(S)C1c1ccccc1
InChIInChI=1S/C13H13NO2S2.C2H6/c15-13(16)9-6-14-10(7-17)12(18)11(9)8-4-2-1-3-5-8;1-2/h1-6,11,14,17-18H,7H2,(H,15,16);1-2H3
InChIKeyRGYJEWDGSGPNBN-UHFFFAOYSA-N
MW309.46 g/mol
LogP3.44
Rot. Bonds3

About ethane;4-phenyl-5-sulfanyl-6-(sulfanylmethyl)-1,4-dihydropyridine-3-carboxylic acid

ethane;4-phenyl-5-sulfanyl-6-(sulfanylmethyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 142038788) has the molecular formula C15H19NO2S2 and a molecular weight of 309.46 g/mol. Its IUPAC name is ethane;4-phenyl-5-sulfanyl-6-(sulfanylmethyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Nameethane;4-phenyl-5-sulfanyl-6-(sulfanylmethyl)-1,4-dihydropyridine-3-carboxylic acid
PubChem CID142038788
Molecular FormulaC15H19NO2S2
Molecular Weight309.46 g/mol
Exact Mass309.09
IUPAC Nameethane;4-phenyl-5-sulfanyl-6-(sulfanylmethyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCC.O=C(O)C1=CNC(CS)=C(S)C1c1ccccc1
InChIInChI=1S/C13H13NO2S2.C2H6/c15-13(16)9-6-14-10(7-17)12(18)11(9)8-4-2-1-3-5-8;1-2/h1-6,11,14,17-18H,7H2,(H,15,16);1-2H3
InChIKeyRGYJEWDGSGPNBN-UHFFFAOYSA-N
XLogP3.44
TPSA49.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 21486008
(4S)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carbohydrazide
CID 51604241
2-(2-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70200960
2-[3,5-dibenzoyl-4-(2-methylphenyl)-1,4-dihydropyridin-2-yl]acetamide
CID 140517043
3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylic acid
CID 13258434
(3R,6R)-7-benzoyl-3,4,5,6-tetraphenyl-3,6-dihydro-1H-azocin-2-one
CID 98755392
benzoic acid;methanamine
CID 158244769
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
ethyl 1-methyl-4-phenyl-6-propyl-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
CID 141073497
acetic acid;ethane;methanamine;naphthalene
CID 54016607
(2R,3S)-3-phenylaziridine-2-carboxamide
CID 23727454
acetic acid;2,5-diphenylpiperazine
CID 157254746

Frequently Asked Questions

What is the IUPAC name of ethane;4-phenyl-5-sulfanyl-6-(sulfanylmethyl)-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of ethane;4-phenyl-5-sulfanyl-6-(sulfanylmethyl)-1,4-dihydropyridine-3-carboxylic acid (CID 142038788) is ethane;4-phenyl-5-sulfanyl-6-(sulfanylmethyl)-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for ethane;4-phenyl-5-sulfanyl-6-(sulfanylmethyl)-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for ethane;4-phenyl-5-sulfanyl-6-(sulfanylmethyl)-1,4-dihydropyridine-3-carboxylic acid is CC.O=C(O)C1=CNC(CS)=C(S)C1c1ccccc1.
What is the InChIKey of ethane;4-phenyl-5-sulfanyl-6-(sulfanylmethyl)-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is RGYJEWDGSGPNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S2.C2H6/c15-13(16)9-6-14-10(7-17)12(18)11(9)8-4-2-1-3-5-8;1-2/h1-6,11,14,17-18H,7H2,(H,15,16);1-2H3.
What are the key properties of ethane;4-phenyl-5-sulfanyl-6-(sulfanylmethyl)-1,4-dihydropyridine-3-carboxylic acid?
ethane;4-phenyl-5-sulfanyl-6-(sulfanylmethyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 309.46 g/mol, XLogP of 3.44, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-phenyl-5-sulfanyl-6-(sulfanylmethyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 142038788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).