N-[(2-methylphenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

C22H26N2O3S — CID 53187874

IUPACN-[(2-methylphenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESCc1ccccc1CNC(=O)C1CCc2sc(C(=O)N3CCOCC3)cc2C1
InChIInChI=1S/C22H26N2O3S/c1-15-4-2-3-5-17(15)14-23-21(25)16-6-7-19-18(12-16)13-20(28-19)22(26)24-8-10-27-11-9-24/h2-5,13,16H,6-12,14H2,1H3,(H,23,25)
InChIKeyHOGTYJHHDILTHV-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.95
Rot. Bonds4

About N-[(2-methylphenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

N-[(2-methylphenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (PubChem CID 53187874) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
PubChem CID53187874
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-[(2-methylphenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESCc1ccccc1CNC(=O)C1CCc2sc(C(=O)N3CCOCC3)cc2C1
InChIInChI=1S/C22H26N2O3S/c1-15-4-2-3-5-17(15)14-23-21(25)16-6-7-19-18(12-16)13-20(28-19)22(26)24-8-10-27-11-9-24/h2-5,13,16H,6-12,14H2,1H3,(H,23,25)
InChIKeyHOGTYJHHDILTHV-UHFFFAOYSA-N
XLogP2.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The IUPAC name of N-[(2-methylphenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (CID 53187874) is N-[(2-methylphenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The canonical SMILES for N-[(2-methylphenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is Cc1ccccc1CNC(=O)C1CCc2sc(C(=O)N3CCOCC3)cc2C1.
What is the InChIKey of N-[(2-methylphenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The InChIKey is HOGTYJHHDILTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-15-4-2-3-5-17(15)14-23-21(25)16-6-7-19-18(12-16)13-20(28-19)22(26)24-8-10-27-11-9-24/h2-5,13,16H,6-12,14H2,1H3,(H,23,25).
What are the key properties of N-[(2-methylphenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
N-[(2-methylphenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide has a molecular weight of 398.53 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 53187874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).