3-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide

C18H22ClFN2O2S — CID 55629184

IUPAC3-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCC1CN(CCCNC(=O)c2sc3cc(F)ccc3c2Cl)CC(C)O1
InChIInChI=1S/C18H22ClFN2O2S/c1-11-9-22(10-12(2)24-11)7-3-6-21-18(23)17-16(19)14-5-4-13(20)8-15(14)25-17/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3,(H,21,23)
InChIKeyUAQBTLMGCMNNRA-UHFFFAOYSA-N
MW384.90 g/mol
LogP3.92
Rot. Bonds5

About 3-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide

3-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 55629184) has the molecular formula C18H22ClFN2O2S and a molecular weight of 384.90 g/mol. Its IUPAC name is 3-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID55629184
Molecular FormulaC18H22ClFN2O2S
Molecular Weight384.90 g/mol
Exact Mass384.11
IUPAC Name3-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCC1CN(CCCNC(=O)c2sc3cc(F)ccc3c2Cl)CC(C)O1
InChIInChI=1S/C18H22ClFN2O2S/c1-11-9-22(10-12(2)24-11)7-3-6-21-18(23)17-16(19)14-5-4-13(20)8-15(14)25-17/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3,(H,21,23)
InChIKeyUAQBTLMGCMNNRA-UHFFFAOYSA-N
XLogP3.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.90
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,6-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide
CID 121238065
3-chloro-6-methyl-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide
CID 3579902
N-(3-benzylsulfonylpropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 55663741
3-chloro-6-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzothiophene-2-carboxamide
CID 18157083
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(4-fluorophenyl)urea
CID 51334001
N-[3-[benzyl(methyl)amino]propyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 41306578
3-chloro-6-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110036
3-chloro-6-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 47084163
3-chloro-6-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-1-benzothiophene-2-carboxamide
CID 46419737
3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 115636901
3-chloro-6-fluoro-N-[3-(1-phenylethoxy)propyl]-1-benzothiophene-2-carboxamide
CID 24678084
3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
CID 66108609

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide (CID 55629184) is 3-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide is CC1CN(CCCNC(=O)c2sc3cc(F)ccc3c2Cl)CC(C)O1.
What is the InChIKey of 3-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is UAQBTLMGCMNNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O2S/c1-11-9-22(10-12(2)24-11)7-3-6-21-18(23)17-16(19)14-5-4-13(20)8-15(14)25-17/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3,(H,21,23).
What are the key properties of 3-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide?
3-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 384.90 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55629184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).