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

C20H23N3O3S — CID 53203727

IUPAC2-(morpholine-4-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESO=C(NCc1ccccn1)C1CCc2sc(C(=O)N3CCOCC3)cc2C1
InChIInChI=1S/C20H23N3O3S/c24-19(22-13-16-3-1-2-6-21-16)14-4-5-17-15(11-14)12-18(27-17)20(25)23-7-9-26-10-8-23/h1-3,6,12,14H,4-5,7-11,13H2,(H,22,24)
InChIKeyPBDARGBPMAFBDM-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.04
Rot. Bonds4

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

2-(morpholine-4-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (PubChem CID 53203727) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-(morpholine-4-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound Name2-(morpholine-4-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
PubChem CID53203727
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name2-(morpholine-4-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESO=C(NCc1ccccn1)C1CCc2sc(C(=O)N3CCOCC3)cc2C1
InChIInChI=1S/C20H23N3O3S/c24-19(22-13-16-3-1-2-6-21-16)14-4-5-17-15(11-14)12-18(27-17)20(25)23-7-9-26-10-8-23/h1-3,6,12,14H,4-5,7-11,13H2,(H,22,24)
InChIKeyPBDARGBPMAFBDM-UHFFFAOYSA-N
XLogP2.04
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(morpholine-4-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The IUPAC name of 2-(morpholine-4-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (CID 53203727) is 2-(morpholine-4-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.
What is the SMILES notation for 2-(morpholine-4-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The canonical SMILES for 2-(morpholine-4-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is O=C(NCc1ccccn1)C1CCc2sc(C(=O)N3CCOCC3)cc2C1.
What is the InChIKey of 2-(morpholine-4-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The InChIKey is PBDARGBPMAFBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c24-19(22-13-16-3-1-2-6-21-16)14-4-5-17-15(11-14)12-18(27-17)20(25)23-7-9-26-10-8-23/h1-3,6,12,14H,4-5,7-11,13H2,(H,22,24).
What are the key properties of 2-(morpholine-4-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
2-(morpholine-4-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide has a molecular weight of 385.49 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(morpholine-4-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 53203727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).