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

C20H20ClFN2O3S — CID 53187864

IUPACN-(2-chloro-4-fluorophenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESO=C(Nc1ccc(F)cc1Cl)C1CCc2sc(C(=O)N3CCOCC3)cc2C1
InChIInChI=1S/C20H20ClFN2O3S/c21-15-11-14(22)2-3-16(15)23-19(25)12-1-4-17-13(9-12)10-18(28-17)20(26)24-5-7-27-8-6-24/h2-3,10-12H,1,4-9H2,(H,23,25)
InChIKeyGTLACPJNJGDMQF-UHFFFAOYSA-N
MW422.91 g/mol
LogP3.76
Rot. Bonds3

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

N-(2-chloro-4-fluorophenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (PubChem CID 53187864) has the molecular formula C20H20ClFN2O3S and a molecular weight of 422.91 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
PubChem CID53187864
Molecular FormulaC20H20ClFN2O3S
Molecular Weight422.91 g/mol
Exact Mass422.09
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESO=C(Nc1ccc(F)cc1Cl)C1CCc2sc(C(=O)N3CCOCC3)cc2C1
InChIInChI=1S/C20H20ClFN2O3S/c21-15-11-14(22)2-3-16(15)23-19(25)12-1-4-17-13(9-12)10-18(28-17)20(26)24-5-7-27-8-6-24/h2-3,10-12H,1,4-9H2,(H,23,25)
InChIKeyGTLACPJNJGDMQF-UHFFFAOYSA-N
XLogP3.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187873
N-methyl-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187846
(5S)-N-[(3-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108804
(5R)-N-[(3-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108803
(5S)-N-(3-chloro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108760
N-(3-fluoro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187884
(5S)-N-(3-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108774
N-(2-fluorophenyl)-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187962
N-cyclohexyl-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53188087
[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-piperidin-1-ylmethanone
CID 71836587
(5R)-2-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108827
N-(2-methylphenyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187912

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (CID 53187864) is N-(2-chloro-4-fluorophenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is O=C(Nc1ccc(F)cc1Cl)C1CCc2sc(C(=O)N3CCOCC3)cc2C1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The InChIKey is GTLACPJNJGDMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O3S/c21-15-11-14(22)2-3-16(15)23-19(25)12-1-4-17-13(9-12)10-18(28-17)20(26)24-5-7-27-8-6-24/h2-3,10-12H,1,4-9H2,(H,23,25).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
N-(2-chloro-4-fluorophenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide has a molecular weight of 422.91 g/mol, XLogP of 3.76, 3 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)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 53187864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).