ethyl 4-(5-benzoyl-6-benzylsulfanyl-4-phenyl-3,4-dihydro-2H-thiopyran-2-yl)piperazine-1-carboxylate

C32H34N2O3S2 — CID 154711720

IUPACethyl 4-(5-benzoyl-6-benzylsulfanyl-4-phenyl-3,4-dihydro-2H-thiopyran-2-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CC(c3ccccc3)C(C(=O)c3ccccc3)=C(SCc3ccccc3)S2)CC1
InChIInChI=1S/C32H34N2O3S2/c1-2-37-32(36)34-20-18-33(19-21-34)28-22-27(25-14-8-4-9-15-25)29(30(35)26-16-10-5-11-17-26)31(39-28)38-23-24-12-6-3-7-13-24/h3-17,27-28H,2,18-23H2,1H3
InChIKeyHWPNMRFRDSKZKL-UHFFFAOYSA-N
MW558.77 g/mol
LogP7.04
Rot. Bonds8

About ethyl 4-(5-benzoyl-6-benzylsulfanyl-4-phenyl-3,4-dihydro-2H-thiopyran-2-yl)piperazine-1-carboxylate

ethyl 4-(5-benzoyl-6-benzylsulfanyl-4-phenyl-3,4-dihydro-2H-thiopyran-2-yl)piperazine-1-carboxylate (PubChem CID 154711720) has the molecular formula C32H34N2O3S2 and a molecular weight of 558.77 g/mol. Its IUPAC name is ethyl 4-(5-benzoyl-6-benzylsulfanyl-4-phenyl-3,4-dihydro-2H-thiopyran-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-benzoyl-6-benzylsulfanyl-4-phenyl-3,4-dihydro-2H-thiopyran-2-yl)piperazine-1-carboxylate
PubChem CID154711720
Molecular FormulaC32H34N2O3S2
Molecular Weight558.77 g/mol
Exact Mass558.20
IUPAC Nameethyl 4-(5-benzoyl-6-benzylsulfanyl-4-phenyl-3,4-dihydro-2H-thiopyran-2-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CC(c3ccccc3)C(C(=O)c3ccccc3)=C(SCc3ccccc3)S2)CC1
InChIInChI=1S/C32H34N2O3S2/c1-2-37-32(36)34-20-18-33(19-21-34)28-22-27(25-14-8-4-9-15-25)29(30(35)26-16-10-5-11-17-26)31(39-28)38-23-24-12-6-3-7-13-24/h3-17,27-28H,2,18-23H2,1H3
InChIKeyHWPNMRFRDSKZKL-UHFFFAOYSA-N
XLogP7.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.77
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(5-benzoyl-6-benzylsulfanyl-4-phenyl-3,4-dihydro-2H-thiopyran-2-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[6-methylsulfanyl-4-phenyl-5-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-thiopyran-2-yl]piperazine-1-carboxylate
CID 154712500
(6-methylsulfanyl-4-phenyl-2-piperidin-1-yl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone
CID 102599576
CID 154711712
CID 154711712
(6-methylsulfanyl-2-morpholin-4-yl-4-phenyl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone
CID 154712496
3,3-Dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate
CID 162046898
CID 72374524
CID 72374524
CID 72374525
CID 72374525

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-benzoyl-6-benzylsulfanyl-4-phenyl-3,4-dihydro-2H-thiopyran-2-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(5-benzoyl-6-benzylsulfanyl-4-phenyl-3,4-dihydro-2H-thiopyran-2-yl)piperazine-1-carboxylate (CID 154711720) is ethyl 4-(5-benzoyl-6-benzylsulfanyl-4-phenyl-3,4-dihydro-2H-thiopyran-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(5-benzoyl-6-benzylsulfanyl-4-phenyl-3,4-dihydro-2H-thiopyran-2-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(5-benzoyl-6-benzylsulfanyl-4-phenyl-3,4-dihydro-2H-thiopyran-2-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CC(c3ccccc3)C(C(=O)c3ccccc3)=C(SCc3ccccc3)S2)CC1.
What is the InChIKey of ethyl 4-(5-benzoyl-6-benzylsulfanyl-4-phenyl-3,4-dihydro-2H-thiopyran-2-yl)piperazine-1-carboxylate?
The InChIKey is HWPNMRFRDSKZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O3S2/c1-2-37-32(36)34-20-18-33(19-21-34)28-22-27(25-14-8-4-9-15-25)29(30(35)26-16-10-5-11-17-26)31(39-28)38-23-24-12-6-3-7-13-24/h3-17,27-28H,2,18-23H2,1H3.
What are the key properties of ethyl 4-(5-benzoyl-6-benzylsulfanyl-4-phenyl-3,4-dihydro-2H-thiopyran-2-yl)piperazine-1-carboxylate?
ethyl 4-(5-benzoyl-6-benzylsulfanyl-4-phenyl-3,4-dihydro-2H-thiopyran-2-yl)piperazine-1-carboxylate has a molecular weight of 558.77 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-benzoyl-6-benzylsulfanyl-4-phenyl-3,4-dihydro-2H-thiopyran-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 154711720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).