6-cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid

C38H47N3O3S — CID 11193324

IUPAC6-cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(OCc3ccccc3)cc1)n2CCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C38H47N3O3S/c42-38(43)34-26-33-37(45-34)35(29-12-6-2-7-13-29)36(30-16-18-32(19-17-30)44-27-28-10-4-1-5-11-28)41(33)25-22-39-20-23-40(24-21-39)31-14-8-3-9-15-31/h1,4-5,10-11,16-19,26,29,31H,2-3,6-9,12-15,20-25,27H2,(H,42,43)
InChIKeyNDUMVIQTXWAWRU-UHFFFAOYSA-N
MW625.88 g/mol
LogP8.65
Rot. Bonds10

About 6-cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 11193324) has the molecular formula C38H47N3O3S and a molecular weight of 625.88 g/mol. Its IUPAC name is 6-cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID11193324
Molecular FormulaC38H47N3O3S
Molecular Weight625.88 g/mol
Exact Mass625.33
IUPAC Name6-cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(OCc3ccccc3)cc1)n2CCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C38H47N3O3S/c42-38(43)34-26-33-37(45-34)35(29-12-6-2-7-13-29)36(30-16-18-32(19-17-30)44-27-28-10-4-1-5-11-28)41(33)25-22-39-20-23-40(24-21-39)31-14-8-3-9-15-31/h1,4-5,10-11,16-19,26,29,31H,2-3,6-9,12-15,20-25,27H2,(H,42,43)
InChIKeyNDUMVIQTXWAWRU-UHFFFAOYSA-N
XLogP8.65
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.88
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid (CID 11193324) is 6-cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid is O=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(OCc3ccccc3)cc1)n2CCN1CCN(C2CCCCC2)CC1.
What is the InChIKey of 6-cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is NDUMVIQTXWAWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N3O3S/c42-38(43)34-26-33-37(45-34)35(29-12-6-2-7-13-29)36(30-16-18-32(19-17-30)44-27-28-10-4-1-5-11-28)41(33)25-22-39-20-23-40(24-21-39)31-14-8-3-9-15-31/h1,4-5,10-11,16-19,26,29,31H,2-3,6-9,12-15,20-25,27H2,(H,42,43).
What are the key properties of 6-cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 625.88 g/mol, XLogP of 8.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 11193324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).