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

C38H49Cl2N3O3S — CID 11193323

IUPAC6-cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(OCc3ccccc3)cc1)n2CCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C38H47N3O3S.2ClH/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);2*1H
InChIKeyHCWLKPZDROVMTK-UHFFFAOYSA-N
MW698.80 g/mol
LogP9.49
Rot. Bonds10

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

6-cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid;dihydrochloride (PubChem CID 11193323) has the molecular formula C38H49Cl2N3O3S and a molecular weight of 698.80 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;dihydrochloride.

Molecular Properties

Compound Name6-cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid;dihydrochloride
PubChem CID11193323
Molecular FormulaC38H49Cl2N3O3S
Molecular Weight698.80 g/mol
Exact Mass697.29
IUPAC Name6-cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(OCc3ccccc3)cc1)n2CCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C38H47N3O3S.2ClH/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);2*1H
InChIKeyHCWLKPZDROVMTK-UHFFFAOYSA-N
XLogP9.49
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.80
LogP ≤ 59.49
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;dihydrochloride?
The IUPAC name of 6-cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid;dihydrochloride (CID 11193323) is 6-cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid;dihydrochloride.
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;dihydrochloride?
The canonical SMILES for 6-cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid;dihydrochloride is Cl.Cl.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;dihydrochloride?
The InChIKey is HCWLKPZDROVMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N3O3S.2ClH/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);2*1H.
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;dihydrochloride?
6-cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid;dihydrochloride has a molecular weight of 698.80 g/mol, XLogP of 9.49, 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;dihydrochloride is sourced from PubChem (CID 11193323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).