2-[2-[4-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethanol

C30H33N5O2S — CID 54281657

IUPAC2-[2-[4-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethanol
SMILESOCCOCCN1CCN(Cc2ccc(-c3cc4ccnc(Nc5ccc6[nH]ccc6c5)c4s3)cc2)CC1
InChIInChI=1S/C30H33N5O2S/c36-16-18-37-17-15-34-11-13-35(14-12-34)21-22-1-3-23(4-2-22)28-20-25-8-10-32-30(29(25)38-28)33-26-5-6-27-24(19-26)7-9-31-27/h1-10,19-20,31,36H,11-18,21H2,(H,32,33)
InChIKeyRREVNGYWQGCQKQ-UHFFFAOYSA-N
MW527.69 g/mol
LogP5.31
Rot. Bonds10

About 2-[2-[4-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethanol

2-[2-[4-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethanol (PubChem CID 54281657) has the molecular formula C30H33N5O2S and a molecular weight of 527.69 g/mol. Its IUPAC name is 2-[2-[4-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[4-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethanol
PubChem CID54281657
Molecular FormulaC30H33N5O2S
Molecular Weight527.69 g/mol
Exact Mass527.24
IUPAC Name2-[2-[4-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethanol
SMILESOCCOCCN1CCN(Cc2ccc(-c3cc4ccnc(Nc5ccc6[nH]ccc6c5)c4s3)cc2)CC1
InChIInChI=1S/C30H33N5O2S/c36-16-18-37-17-15-34-11-13-35(14-12-34)21-22-1-3-23(4-2-22)28-20-25-8-10-32-30(29(25)38-28)33-26-5-6-27-24(19-26)7-9-31-27/h1-10,19-20,31,36H,11-18,21H2,(H,32,33)
InChIKeyRREVNGYWQGCQKQ-UHFFFAOYSA-N
XLogP5.31
TPSA76.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.69
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethanol (CID 54281657) is 2-[2-[4-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethanol is OCCOCCN1CCN(Cc2ccc(-c3cc4ccnc(Nc5ccc6[nH]ccc6c5)c4s3)cc2)CC1.
What is the InChIKey of 2-[2-[4-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethanol?
The InChIKey is RREVNGYWQGCQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2S/c36-16-18-37-17-15-34-11-13-35(14-12-34)21-22-1-3-23(4-2-22)28-20-25-8-10-32-30(29(25)38-28)33-26-5-6-27-24(19-26)7-9-31-27/h1-10,19-20,31,36H,11-18,21H2,(H,32,33).
What are the key properties of 2-[2-[4-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethanol?
2-[2-[4-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethanol has a molecular weight of 527.69 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[4-[7-(1H-indol-5-ylamino)thieno[2,3-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethanol is sourced from PubChem (CID 54281657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).