N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C22H28N2O3S — CID 24818172

IUPACN-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2cc3c(s2)CCCC3)N2CCOCC2)cc1
InChIInChI=1S/C22H28N2O3S/c1-26-18-8-6-16(7-9-18)19(24-10-12-27-13-11-24)15-23-22(25)21-14-17-4-2-3-5-20(17)28-21/h6-9,14,19H,2-5,10-13,15H2,1H3,(H,23,25)
InChIKeyLUHJHEYBVZADCJ-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.44
Rot. Bonds6

About N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 24818172) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID24818172
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2cc3c(s2)CCCC3)N2CCOCC2)cc1
InChIInChI=1S/C22H28N2O3S/c1-26-18-8-6-16(7-9-18)19(24-10-12-27-13-11-24)15-23-22(25)21-14-17-4-2-3-5-20(17)28-21/h6-9,14,19H,2-5,10-13,15H2,1H3,(H,23,25)
InChIKeyLUHJHEYBVZADCJ-UHFFFAOYSA-N
XLogP3.44
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 24818172) is N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is COc1ccc(C(CNC(=O)c2cc3c(s2)CCCC3)N2CCOCC2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is LUHJHEYBVZADCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-26-18-8-6-16(7-9-18)19(24-10-12-27-13-11-24)15-23-22(25)21-14-17-4-2-3-5-20(17)28-21/h6-9,14,19H,2-5,10-13,15H2,1H3,(H,23,25).
What are the key properties of N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24818172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).