3-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide

C20H17ClN2O3S — CID 1091746

IUPAC3-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1C(=O)N1CCOCC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H17ClN2O3S/c21-17-14-6-2-4-8-16(14)27-18(17)19(24)22-15-7-3-1-5-13(15)20(25)23-9-11-26-12-10-23/h1-8H,9-12H2,(H,22,24)
InChIKeyPMHWSXRNYFZRGZ-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.28
Rot. Bonds3

About 3-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 1091746) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is 3-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID1091746
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name3-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1C(=O)N1CCOCC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H17ClN2O3S/c21-17-14-6-2-4-8-16(14)27-18(17)19(24)22-15-7-3-1-5-13(15)20(25)23-9-11-26-12-10-23/h1-8H,9-12H2,(H,22,24)
InChIKeyPMHWSXRNYFZRGZ-UHFFFAOYSA-N
XLogP4.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide (CID 1091746) is 3-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccccc1C(=O)N1CCOCC1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is PMHWSXRNYFZRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c21-17-14-6-2-4-8-16(14)27-18(17)19(24)22-15-7-3-1-5-13(15)20(25)23-9-11-26-12-10-23/h1-8H,9-12H2,(H,22,24).
What are the key properties of 3-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 400.89 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1091746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).