N-(3-fluoro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

C21H23FN2O4S — CID 53187884

IUPACN-(3-fluoro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESCOc1ccc(NC(=O)C2CCc3sc(C(=O)N4CCOCC4)cc3C2)cc1F
InChIInChI=1S/C21H23FN2O4S/c1-27-17-4-3-15(12-16(17)22)23-20(25)13-2-5-18-14(10-13)11-19(29-18)21(26)24-6-8-28-9-7-24/h3-4,11-13H,2,5-10H2,1H3,(H,23,25)
InChIKeyDTMFJXKISULWBP-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.11
Rot. Bonds4

About N-(3-fluoro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

N-(3-fluoro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (PubChem CID 53187884) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is N-(3-fluoro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
PubChem CID53187884
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC NameN-(3-fluoro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESCOc1ccc(NC(=O)C2CCc3sc(C(=O)N4CCOCC4)cc3C2)cc1F
InChIInChI=1S/C21H23FN2O4S/c1-27-17-4-3-15(12-16(17)22)23-20(25)13-2-5-18-14(10-13)11-19(29-18)21(26)24-6-8-28-9-7-24/h3-4,11-13H,2,5-10H2,1H3,(H,23,25)
InChIKeyDTMFJXKISULWBP-UHFFFAOYSA-N
XLogP3.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-fluoro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide with MolForge

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Related Compounds

(5S)-N-(3-chloro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108760
(5S)-N-(3-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108774
N-(4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187917
N-methyl-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187846
(5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108880
(5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108643
(5S)-N-(2,5-dimethoxyphenyl)-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108992
(5R)-5-N-(3,4-dimethoxyphenyl)-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 95109010
N-cyclohexyl-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53188087
(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-fluorophenyl)-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187962

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The IUPAC name of N-(3-fluoro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (CID 53187884) is N-(3-fluoro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is COc1ccc(NC(=O)C2CCc3sc(C(=O)N4CCOCC4)cc3C2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The InChIKey is DTMFJXKISULWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-27-17-4-3-15(12-16(17)22)23-20(25)13-2-5-18-14(10-13)11-19(29-18)21(26)24-6-8-28-9-7-24/h3-4,11-13H,2,5-10H2,1H3,(H,23,25).
What are the key properties of N-(3-fluoro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
N-(3-fluoro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide has a molecular weight of 418.49 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 53187884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).