benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate

C25H23NO4S — CID 170632850

IUPACbenzyl (6S)-6-(4-methoxycarbonylphenyl)-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2C=C(c3ccsc3)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H23NO4S/c1-29-24(27)20-9-7-19(8-10-20)23-15-21(22-12-14-31-17-22)11-13-26(23)25(28)30-16-18-5-3-2-4-6-18/h2-10,12,14-15,17,23H,11,13,16H2,1H3/t23-/m0/s1
InChIKeyOLQYWHYPCGGUDP-QHCPKHFHSA-N
MW433.53 g/mol
LogP5.70
Rot. Bonds5

About benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 170632850) has the molecular formula C25H23NO4S and a molecular weight of 433.53 g/mol. Its IUPAC name is benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (6S)-6-(4-methoxycarbonylphenyl)-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID170632850
Molecular FormulaC25H23NO4S
Molecular Weight433.53 g/mol
Exact Mass433.13
IUPAC Namebenzyl (6S)-6-(4-methoxycarbonylphenyl)-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2C=C(c3ccsc3)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H23NO4S/c1-29-24(27)20-9-7-19(8-10-20)23-15-21(22-12-14-31-17-22)11-13-26(23)25(28)30-16-18-5-3-2-4-6-18/h2-10,12,14-15,17,23H,11,13,16H2,1H3/t23-/m0/s1
InChIKeyOLQYWHYPCGGUDP-QHCPKHFHSA-N
XLogP5.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-(1,2-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170632772
4-[(6S)-4-phenyl-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl]benzoic acid
CID 170632818
benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-(1,2-thiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170632763
benzyl (6S)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170632864
benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 121362645
benzyl 4-ethoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 155892626
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 3-(4-methoxycarbonylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968003
benzyl 7-(4-methoxycarbonylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967909
benzyl (6S)-6-(4-methoxycarbonylphenyl)-2-(trideuteriomethylsulfanyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178035558
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl (2S,4S)-2-(4-methoxycarbonylphenyl)-4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate
CID 164586218

Frequently Asked Questions

What is the IUPAC name of benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 170632850) is benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)c1ccc([C@@H]2C=C(c3ccsc3)CCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is OLQYWHYPCGGUDP-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23NO4S/c1-29-24(27)20-9-7-19(8-10-20)23-15-21(22-12-14-31-17-22)11-13-26(23)25(28)30-16-18-5-3-2-4-6-18/h2-10,12,14-15,17,23H,11,13,16H2,1H3/t23-/m0/s1.
What are the key properties of benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 170632850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).