4-(2-ethyl-2-phenyl-1-benzothiophen-3-ylidene)-1-methylpiperidine;tris(1-methyl-4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine);4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine

C105H115N5S5 — CID 159095173

IUPAC4-(2-ethyl-2-phenyl-1-benzothiophen-3-ylidene)-1-methylpiperidine;tris(1-methyl-4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine);4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine
SMILESCC1(c2ccccc2)Sc2ccccc2C1=C1CCNCC1.CCC1(c2ccccc2)Sc2ccccc2C1=C1CCN(C)CC1.CN1CCC(=C2c3ccccc3SC2(C)c2ccccc2)CC1.CN1CCC(=C2c3ccccc3SC2(C)c2ccccc2)CC1.CN1CCC(=C2c3ccccc3SC2(C)c2ccccc2)CC1
InChIInChI=1S/C22H25NS.3C21H23NS.C20H21NS/c1-3-22(18-9-5-4-6-10-18)21(17-13-15-23(2)16-14-17)19-11-7-8-12-20(19)24-22;3*1-21(17-8-4-3-5-9-17)20(16-12-14-22(2)15-13-16)18-10-6-7-11-19(18)23-21;1-20(16-7-3-2-4-8-16)19(15-11-13-21-14-12-15)17-9-5-6-10-18(17)22-20/h4-12H,3,13-16H2,1-2H3;3*3-11H,12-15H2,1-2H3;2-10,21H,11-14H2,1H3
InChIKeyKCONXSPSGRJMSY-UHFFFAOYSA-N
MW1607.44 g/mol
LogP25.98
Rot. Bonds6

About 4-(2-ethyl-2-phenyl-1-benzothiophen-3-ylidene)-1-methylpiperidine;tris(1-methyl-4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine);4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine

4-(2-ethyl-2-phenyl-1-benzothiophen-3-ylidene)-1-methylpiperidine;tris(1-methyl-4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine);4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine (PubChem CID 159095173) has the molecular formula C105H115N5S5 and a molecular weight of 1607.44 g/mol. Its IUPAC name is 4-(2-ethyl-2-phenyl-1-benzothiophen-3-ylidene)-1-methylpiperidine;tris(1-methyl-4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine);4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine.

Molecular Properties

Compound Name4-(2-ethyl-2-phenyl-1-benzothiophen-3-ylidene)-1-methylpiperidine;tris(1-methyl-4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine);4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine
PubChem CID159095173
Molecular FormulaC105H115N5S5
Molecular Weight1607.44 g/mol
Exact Mass1605.78
IUPAC Name4-(2-ethyl-2-phenyl-1-benzothiophen-3-ylidene)-1-methylpiperidine;tris(1-methyl-4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine);4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine
SMILESCC1(c2ccccc2)Sc2ccccc2C1=C1CCNCC1.CCC1(c2ccccc2)Sc2ccccc2C1=C1CCN(C)CC1.CN1CCC(=C2c3ccccc3SC2(C)c2ccccc2)CC1.CN1CCC(=C2c3ccccc3SC2(C)c2ccccc2)CC1.CN1CCC(=C2c3ccccc3SC2(C)c2ccccc2)CC1
InChIInChI=1S/C22H25NS.3C21H23NS.C20H21NS/c1-3-22(18-9-5-4-6-10-18)21(17-13-15-23(2)16-14-17)19-11-7-8-12-20(19)24-22;3*1-21(17-8-4-3-5-9-17)20(16-12-14-22(2)15-13-16)18-10-6-7-11-19(18)23-21;1-20(16-7-3-2-4-8-16)19(15-11-13-21-14-12-15)17-9-5-6-10-18(17)22-20/h4-12H,3,13-16H2,1-2H3;3*3-11H,12-15H2,1-2H3;2-10,21H,11-14H2,1H3
InChIKeyKCONXSPSGRJMSY-UHFFFAOYSA-N
XLogP25.98
TPSA24.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001607.44
LogP ≤ 525.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-2-phenyl-1-benzothiophen-3-ylidene)-1-methylpiperidine;tris(1-methyl-4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine);4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine?
The IUPAC name of 4-(2-ethyl-2-phenyl-1-benzothiophen-3-ylidene)-1-methylpiperidine;tris(1-methyl-4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine);4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine (CID 159095173) is 4-(2-ethyl-2-phenyl-1-benzothiophen-3-ylidene)-1-methylpiperidine;tris(1-methyl-4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine);4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine.
What is the SMILES notation for 4-(2-ethyl-2-phenyl-1-benzothiophen-3-ylidene)-1-methylpiperidine;tris(1-methyl-4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine);4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine?
The canonical SMILES for 4-(2-ethyl-2-phenyl-1-benzothiophen-3-ylidene)-1-methylpiperidine;tris(1-methyl-4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine);4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine is CC1(c2ccccc2)Sc2ccccc2C1=C1CCNCC1.CCC1(c2ccccc2)Sc2ccccc2C1=C1CCN(C)CC1.CN1CCC(=C2c3ccccc3SC2(C)c2ccccc2)CC1.CN1CCC(=C2c3ccccc3SC2(C)c2ccccc2)CC1.CN1CCC(=C2c3ccccc3SC2(C)c2ccccc2)CC1.
What is the InChIKey of 4-(2-ethyl-2-phenyl-1-benzothiophen-3-ylidene)-1-methylpiperidine;tris(1-methyl-4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine);4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine?
The InChIKey is KCONXSPSGRJMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NS.3C21H23NS.C20H21NS/c1-3-22(18-9-5-4-6-10-18)21(17-13-15-23(2)16-14-17)19-11-7-8-12-20(19)24-22;3*1-21(17-8-4-3-5-9-17)20(16-12-14-22(2)15-13-16)18-10-6-7-11-19(18)23-21;1-20(16-7-3-2-4-8-16)19(15-11-13-21-14-12-15)17-9-5-6-10-18(17)22-20/h4-12H,3,13-16H2,1-2H3;3*3-11H,12-15H2,1-2H3;2-10,21H,11-14H2,1H3.
What are the key properties of 4-(2-ethyl-2-phenyl-1-benzothiophen-3-ylidene)-1-methylpiperidine;tris(1-methyl-4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine);4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine?
4-(2-ethyl-2-phenyl-1-benzothiophen-3-ylidene)-1-methylpiperidine;tris(1-methyl-4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine);4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine has a molecular weight of 1607.44 g/mol, XLogP of 25.98, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-2-phenyl-1-benzothiophen-3-ylidene)-1-methylpiperidine;tris(1-methyl-4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine);4-(2-methyl-2-phenyl-1-benzothiophen-3-ylidene)piperidine is sourced from PubChem (CID 159095173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).