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

C21H22ClFN2O3S — CID 53187873

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESO=C(NCc1ccc(F)cc1Cl)C1CCc2sc(C(=O)N3CCOCC3)cc2C1
InChIInChI=1S/C21H22ClFN2O3S/c22-17-11-16(23)3-1-14(17)12-24-20(26)13-2-4-18-15(9-13)10-19(29-18)21(27)25-5-7-28-8-6-25/h1,3,10-11,13H,2,4-9,12H2,(H,24,26)
InChIKeyCFXNLUYAMVKUBI-UHFFFAOYSA-N
MW436.94 g/mol
LogP3.43
Rot. Bonds4

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

N-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (PubChem CID 53187873) has the molecular formula C21H22ClFN2O3S and a molecular weight of 436.94 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
PubChem CID53187873
Molecular FormulaC21H22ClFN2O3S
Molecular Weight436.94 g/mol
Exact Mass436.10
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESO=C(NCc1ccc(F)cc1Cl)C1CCc2sc(C(=O)N3CCOCC3)cc2C1
InChIInChI=1S/C21H22ClFN2O3S/c22-17-11-16(23)3-1-14(17)12-24-20(26)13-2-4-18-15(9-13)10-19(29-18)21(27)25-5-7-28-8-6-25/h1,3,10-11,13H,2,4-9,12H2,(H,24,26)
InChIKeyCFXNLUYAMVKUBI-UHFFFAOYSA-N
XLogP3.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-N-[(3-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108803
(5S)-N-[(3-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108804
N-(2-chloro-4-fluorophenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187864
(5R)-2-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108827
N-methyl-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187846
(5R)-2-(morpholine-4-carbonyl)-N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108789
(5S)-N-cyclohexyl-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95109227
N-cyclohexyl-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53188087
2-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53188051
(5S)-N-(3-chloro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108760
2-(piperidine-1-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 71836454
(5S)-N-(pyridin-4-ylmethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108892

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (CID 53187873) is N-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is O=C(NCc1ccc(F)cc1Cl)C1CCc2sc(C(=O)N3CCOCC3)cc2C1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The InChIKey is CFXNLUYAMVKUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O3S/c22-17-11-16(23)3-1-14(17)12-24-20(26)13-2-4-18-15(9-13)10-19(29-18)21(27)25-5-7-28-8-6-25/h1,3,10-11,13H,2,4-9,12H2,(H,24,26).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
N-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide has a molecular weight of 436.94 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 53187873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).