[cyclohexyl-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]methyl] acetate

C28H35N3O2S — CID 69183239

IUPAC[cyclohexyl-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]methyl] acetate
SMILESCCN1CCN(c2nc(-c3ccc(C(OC(C)=O)C4CCCCC4)cc3)cc3ccsc23)CC1
InChIInChI=1S/C28H35N3O2S/c1-3-30-14-16-31(17-15-30)28-27-24(13-18-34-27)19-25(29-28)21-9-11-23(12-10-21)26(33-20(2)32)22-7-5-4-6-8-22/h9-13,18-19,22,26H,3-8,14-17H2,1-2H3
InChIKeyOULYXASDPUWIQO-UHFFFAOYSA-N
MW477.67 g/mol
LogP6.29
Rot. Bonds6

About [cyclohexyl-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]methyl] acetate

[cyclohexyl-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]methyl] acetate (PubChem CID 69183239) has the molecular formula C28H35N3O2S and a molecular weight of 477.67 g/mol. Its IUPAC name is [cyclohexyl-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]methyl] acetate.

Molecular Properties

Compound Name[cyclohexyl-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]methyl] acetate
PubChem CID69183239
Molecular FormulaC28H35N3O2S
Molecular Weight477.67 g/mol
Exact Mass477.24
IUPAC Name[cyclohexyl-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]methyl] acetate
SMILESCCN1CCN(c2nc(-c3ccc(C(OC(C)=O)C4CCCCC4)cc3)cc3ccsc23)CC1
InChIInChI=1S/C28H35N3O2S/c1-3-30-14-16-31(17-15-30)28-27-24(13-18-34-27)19-25(29-28)21-9-11-23(12-10-21)26(33-20(2)32)22-7-5-4-6-8-22/h9-13,18-19,22,26H,3-8,14-17H2,1-2H3
InChIKeyOULYXASDPUWIQO-UHFFFAOYSA-N
XLogP6.29
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [cyclohexyl-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]methyl] acetate?
The IUPAC name of [cyclohexyl-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]methyl] acetate (CID 69183239) is [cyclohexyl-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]methyl] acetate.
What is the SMILES notation for [cyclohexyl-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]methyl] acetate?
The canonical SMILES for [cyclohexyl-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]methyl] acetate is CCN1CCN(c2nc(-c3ccc(C(OC(C)=O)C4CCCCC4)cc3)cc3ccsc23)CC1.
What is the InChIKey of [cyclohexyl-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]methyl] acetate?
The InChIKey is OULYXASDPUWIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2S/c1-3-30-14-16-31(17-15-30)28-27-24(13-18-34-27)19-25(29-28)21-9-11-23(12-10-21)26(33-20(2)32)22-7-5-4-6-8-22/h9-13,18-19,22,26H,3-8,14-17H2,1-2H3.
What are the key properties of [cyclohexyl-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]methyl] acetate?
[cyclohexyl-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]methyl] acetate has a molecular weight of 477.67 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexyl-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]methyl] acetate is sourced from PubChem (CID 69183239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).