ethyl 4-(4-methylphenyl)-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylate

C25H25NO4S2 — CID 91886917

IUPACethyl 4-(4-methylphenyl)-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C25H25NO4S2/c1-3-30-25(27)23-24(22(17-31-23)21-11-9-18(2)10-12-21)32(28,29)26-15-13-20(14-16-26)19-7-5-4-6-8-19/h4-13,17H,3,14-16H2,1-2H3
InChIKeyBNZZEQZADTZQRQ-UHFFFAOYSA-N
MW467.61 g/mol
LogP5.38
Rot. Bonds6

About ethyl 4-(4-methylphenyl)-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylate

ethyl 4-(4-methylphenyl)-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylate (PubChem CID 91886917) has the molecular formula C25H25NO4S2 and a molecular weight of 467.61 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylate
PubChem CID91886917
Molecular FormulaC25H25NO4S2
Molecular Weight467.61 g/mol
Exact Mass467.12
IUPAC Nameethyl 4-(4-methylphenyl)-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C25H25NO4S2/c1-3-30-25(27)23-24(22(17-31-23)21-11-9-18(2)10-12-21)32(28,29)26-15-13-20(14-16-26)19-7-5-4-6-8-19/h4-13,17H,3,14-16H2,1-2H3
InChIKeyBNZZEQZADTZQRQ-UHFFFAOYSA-N
XLogP5.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(4-methylphenyl)-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate
CID 53025954
ethyl 3-[(4-fluorophenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
CID 42584805
ethyl 3-[(4-ethoxyphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
CID 50791867
1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine
CID 25193145
methyl 3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate
CID 16956730
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
CID 8795280
(2R)-2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]hexanoic acid
CID 21334176
methyl 1,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylate
CID 53027672
methyl 3-[(3-ethoxycarbonylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
CID 16956736
1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
CID 35327621
ethyl 1-[4-(4-bromophenyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 130205049
ethyl 2-amino-4-phenylthiophene-3-carboxylate;hydrochloride
CID 170911124

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylate (CID 91886917) is ethyl 4-(4-methylphenyl)-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylate is CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of ethyl 4-(4-methylphenyl)-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylate?
The InChIKey is BNZZEQZADTZQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S2/c1-3-30-25(27)23-24(22(17-31-23)21-11-9-18(2)10-12-21)32(28,29)26-15-13-20(14-16-26)19-7-5-4-6-8-19/h4-13,17H,3,14-16H2,1-2H3.
What are the key properties of ethyl 4-(4-methylphenyl)-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylate?
ethyl 4-(4-methylphenyl)-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylate has a molecular weight of 467.61 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylate is sourced from PubChem (CID 91886917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).