N-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

C22H26N2O4S — CID 71836421

IUPACN-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESCCOc1ccc(NC(=O)C2CCc3sc(C(=O)N4CCOCC4)cc3C2)cc1
InChIInChI=1S/C22H26N2O4S/c1-2-28-18-6-4-17(5-7-18)23-21(25)15-3-8-19-16(13-15)14-20(29-19)22(26)24-9-11-27-12-10-24/h4-7,14-15H,2-3,8-13H2,1H3,(H,23,25)
InChIKeyCKLCOGXKKSTAME-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.36
Rot. Bonds5

About N-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

N-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (PubChem CID 71836421) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
PubChem CID71836421
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESCCOc1ccc(NC(=O)C2CCc3sc(C(=O)N4CCOCC4)cc3C2)cc1
InChIInChI=1S/C22H26N2O4S/c1-2-28-18-6-4-17(5-7-18)23-21(25)15-3-8-19-16(13-15)14-20(29-19)22(26)24-9-11-27-12-10-24/h4-7,14-15H,2-3,8-13H2,1H3,(H,23,25)
InChIKeyCKLCOGXKKSTAME-UHFFFAOYSA-N
XLogP3.36
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (CID 71836421) is N-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is CCOc1ccc(NC(=O)C2CCc3sc(C(=O)N4CCOCC4)cc3C2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The InChIKey is CKLCOGXKKSTAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-2-28-18-6-4-17(5-7-18)23-21(25)15-3-8-19-16(13-15)14-20(29-19)22(26)24-9-11-27-12-10-24/h4-7,14-15H,2-3,8-13H2,1H3,(H,23,25).
What are the key properties of N-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
N-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 71836421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).