N-[3,4-diethyl-2-(4-hydroxyphenoxy)-5-methylphenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide

C25H26N2O3S — CID 118918377

IUPACN-[3,4-diethyl-2-(4-hydroxyphenoxy)-5-methylphenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide
SMILESCCc1c(C)cc(NC(=O)c2cc3sccc3n2C)c(Oc2ccc(O)cc2)c1CC
InChIInChI=1S/C25H26N2O3S/c1-5-18-15(3)13-20(24(19(18)6-2)30-17-9-7-16(28)8-10-17)26-25(29)22-14-23-21(27(22)4)11-12-31-23/h7-14,28H,5-6H2,1-4H3,(H,26,29)
InChIKeyVQMLGESLJDVLNC-UHFFFAOYSA-N
MW434.56 g/mol
LogP6.42
Rot. Bonds6

About N-[3,4-diethyl-2-(4-hydroxyphenoxy)-5-methylphenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide

N-[3,4-diethyl-2-(4-hydroxyphenoxy)-5-methylphenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 118918377) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[3,4-diethyl-2-(4-hydroxyphenoxy)-5-methylphenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-[3,4-diethyl-2-(4-hydroxyphenoxy)-5-methylphenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide
PubChem CID118918377
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC NameN-[3,4-diethyl-2-(4-hydroxyphenoxy)-5-methylphenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide
SMILESCCc1c(C)cc(NC(=O)c2cc3sccc3n2C)c(Oc2ccc(O)cc2)c1CC
InChIInChI=1S/C25H26N2O3S/c1-5-18-15(3)13-20(24(19(18)6-2)30-17-9-7-16(28)8-10-17)26-25(29)22-14-23-21(27(22)4)11-12-31-23/h7-14,28H,5-6H2,1-4H3,(H,26,29)
InChIKeyVQMLGESLJDVLNC-UHFFFAOYSA-N
XLogP6.42
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3,4-diethyl-2-(4-hydroxyphenoxy)-5-methylphenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of N-[3,4-diethyl-2-(4-hydroxyphenoxy)-5-methylphenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide (CID 118918377) is N-[3,4-diethyl-2-(4-hydroxyphenoxy)-5-methylphenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for N-[3,4-diethyl-2-(4-hydroxyphenoxy)-5-methylphenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for N-[3,4-diethyl-2-(4-hydroxyphenoxy)-5-methylphenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide is CCc1c(C)cc(NC(=O)c2cc3sccc3n2C)c(Oc2ccc(O)cc2)c1CC.
What is the InChIKey of N-[3,4-diethyl-2-(4-hydroxyphenoxy)-5-methylphenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is VQMLGESLJDVLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-5-18-15(3)13-20(24(19(18)6-2)30-17-9-7-16(28)8-10-17)26-25(29)22-14-23-21(27(22)4)11-12-31-23/h7-14,28H,5-6H2,1-4H3,(H,26,29).
What are the key properties of N-[3,4-diethyl-2-(4-hydroxyphenoxy)-5-methylphenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide?
N-[3,4-diethyl-2-(4-hydroxyphenoxy)-5-methylphenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 434.56 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-diethyl-2-(4-hydroxyphenoxy)-5-methylphenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 118918377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).