ethyl 4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine-1-carboxylate

C23H25NO2S — CID 11632309

IUPACethyl 4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccccc3SC2(C)c2ccccc2)CC1
InChIInChI=1S/C23H25NO2S/c1-3-26-22(25)24-15-13-17(14-16-24)21-19-11-7-8-12-20(19)27-23(21,2)18-9-5-4-6-10-18/h4-12H,3,13-16H2,1-2H3
InChIKeyDPWKBDPEJGEAOH-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.71
Rot. Bonds2

About ethyl 4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine-1-carboxylate

ethyl 4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine-1-carboxylate (PubChem CID 11632309) has the molecular formula C23H25NO2S and a molecular weight of 379.53 g/mol. Its IUPAC name is ethyl 4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine-1-carboxylate
PubChem CID11632309
Molecular FormulaC23H25NO2S
Molecular Weight379.53 g/mol
Exact Mass379.16
IUPAC Nameethyl 4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccccc3SC2(C)c2ccccc2)CC1
InChIInChI=1S/C23H25NO2S/c1-3-26-22(25)24-15-13-17(14-16-24)21-19-11-7-8-12-20(19)27-23(21,2)18-9-5-4-6-10-18/h4-12H,3,13-16H2,1-2H3
InChIKeyDPWKBDPEJGEAOH-UHFFFAOYSA-N
XLogP5.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine-1-carboxylate (CID 11632309) is ethyl 4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine-1-carboxylate is CCOC(=O)N1CCC(=C2c3ccccc3SC2(C)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine-1-carboxylate?
The InChIKey is DPWKBDPEJGEAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2S/c1-3-26-22(25)24-15-13-17(14-16-24)21-19-11-7-8-12-20(19)27-23(21,2)18-9-5-4-6-10-18/h4-12H,3,13-16H2,1-2H3.
What are the key properties of ethyl 4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine-1-carboxylate?
ethyl 4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine-1-carboxylate has a molecular weight of 379.53 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine-1-carboxylate is sourced from PubChem (CID 11632309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).