N-[(2-ethoxyphenyl)methyl]-2-methyl-3-(morpholin-4-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide

C22H27N3O3S — CID 53139717

IUPACN-[(2-ethoxyphenyl)methyl]-2-methyl-3-(morpholin-4-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1cc2sc(C)c(CN3CCOCC3)c2[nH]1
InChIInChI=1S/C22H27N3O3S/c1-3-28-19-7-5-4-6-16(19)13-23-22(26)18-12-20-21(24-18)17(15(2)29-20)14-25-8-10-27-11-9-25/h4-7,12,24H,3,8-11,13-14H2,1-2H3,(H,23,26)
InChIKeyFSWORCOEFKQXPM-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.70
Rot. Bonds7

About N-[(2-ethoxyphenyl)methyl]-2-methyl-3-(morpholin-4-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide

N-[(2-ethoxyphenyl)methyl]-2-methyl-3-(morpholin-4-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 53139717) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-2-methyl-3-(morpholin-4-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-2-methyl-3-(morpholin-4-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID53139717
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[(2-ethoxyphenyl)methyl]-2-methyl-3-(morpholin-4-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1cc2sc(C)c(CN3CCOCC3)c2[nH]1
InChIInChI=1S/C22H27N3O3S/c1-3-28-19-7-5-4-6-16(19)13-23-22(26)18-12-20-21(24-18)17(15(2)29-20)14-25-8-10-27-11-9-25/h4-7,12,24H,3,8-11,13-14H2,1-2H3,(H,23,26)
InChIKeyFSWORCOEFKQXPM-UHFFFAOYSA-N
XLogP3.70
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-2-methyl-3-(morpholin-4-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-2-methyl-3-(morpholin-4-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide (CID 53139717) is N-[(2-ethoxyphenyl)methyl]-2-methyl-3-(morpholin-4-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-2-methyl-3-(morpholin-4-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-2-methyl-3-(morpholin-4-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide is CCOc1ccccc1CNC(=O)c1cc2sc(C)c(CN3CCOCC3)c2[nH]1.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-2-methyl-3-(morpholin-4-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is FSWORCOEFKQXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-3-28-19-7-5-4-6-16(19)13-23-22(26)18-12-20-21(24-18)17(15(2)29-20)14-25-8-10-27-11-9-25/h4-7,12,24H,3,8-11,13-14H2,1-2H3,(H,23,26).
What are the key properties of N-[(2-ethoxyphenyl)methyl]-2-methyl-3-(morpholin-4-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide?
N-[(2-ethoxyphenyl)methyl]-2-methyl-3-(morpholin-4-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 413.54 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-2-methyl-3-(morpholin-4-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 53139717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).