N-[2-[[4-(1-ethylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide

C28H31N3O3S — CID 118913765

IUPACN-[2-[[4-(1-ethylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide
SMILESCCN1CCC(Oc2ccc(OCc3ccccc3NC(=O)c3cc4sccc4n3C)cc2)CC1
InChIInChI=1S/C28H31N3O3S/c1-3-31-15-12-23(13-16-31)34-22-10-8-21(9-11-22)33-19-20-6-4-5-7-24(20)29-28(32)26-18-27-25(30(26)2)14-17-35-27/h4-11,14,17-18,23H,3,12-13,15-16,19H2,1-2H3,(H,29,32)
InChIKeySPGITBIVGNUZCH-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.93
Rot. Bonds8

About N-[2-[[4-(1-ethylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide

N-[2-[[4-(1-ethylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 118913765) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is N-[2-[[4-(1-ethylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(1-ethylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide
PubChem CID118913765
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC NameN-[2-[[4-(1-ethylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide
SMILESCCN1CCC(Oc2ccc(OCc3ccccc3NC(=O)c3cc4sccc4n3C)cc2)CC1
InChIInChI=1S/C28H31N3O3S/c1-3-31-15-12-23(13-16-31)34-22-10-8-21(9-11-22)33-19-20-6-4-5-7-24(20)29-28(32)26-18-27-25(30(26)2)14-17-35-27/h4-11,14,17-18,23H,3,12-13,15-16,19H2,1-2H3,(H,29,32)
InChIKeySPGITBIVGNUZCH-UHFFFAOYSA-N
XLogP5.93
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(1-ethylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of N-[2-[[4-(1-ethylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide (CID 118913765) is N-[2-[[4-(1-ethylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for N-[2-[[4-(1-ethylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for N-[2-[[4-(1-ethylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide is CCN1CCC(Oc2ccc(OCc3ccccc3NC(=O)c3cc4sccc4n3C)cc2)CC1.
What is the InChIKey of N-[2-[[4-(1-ethylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is SPGITBIVGNUZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-3-31-15-12-23(13-16-31)34-22-10-8-21(9-11-22)33-19-20-6-4-5-7-24(20)29-28(32)26-18-27-25(30(26)2)14-17-35-27/h4-11,14,17-18,23H,3,12-13,15-16,19H2,1-2H3,(H,29,32).
What are the key properties of N-[2-[[4-(1-ethylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide?
N-[2-[[4-(1-ethylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 489.64 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(1-ethylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 118913765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).