1-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(3-methoxypropylamino)ethanone

C21H27ClN2O3S — CID 46006632

IUPAC1-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(3-methoxypropylamino)ethanone
SMILESCOCCCNCC(=O)N1CCc2sccc2C1COc1ccc(Cl)c(C)c1
InChIInChI=1S/C21H27ClN2O3S/c1-15-12-16(4-5-18(15)22)27-14-19-17-7-11-28-20(17)6-9-24(19)21(25)13-23-8-3-10-26-2/h4-5,7,11-12,19,23H,3,6,8-10,13-14H2,1-2H3
InChIKeyOZXFXDZMGXRZBD-UHFFFAOYSA-N
MW422.98 g/mol
LogP3.84
Rot. Bonds9

About 1-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(3-methoxypropylamino)ethanone

1-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(3-methoxypropylamino)ethanone (PubChem CID 46006632) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is 1-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(3-methoxypropylamino)ethanone.

Molecular Properties

Compound Name1-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(3-methoxypropylamino)ethanone
PubChem CID46006632
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC Name1-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(3-methoxypropylamino)ethanone
SMILESCOCCCNCC(=O)N1CCc2sccc2C1COc1ccc(Cl)c(C)c1
InChIInChI=1S/C21H27ClN2O3S/c1-15-12-16(4-5-18(15)22)27-14-19-17-7-11-28-20(17)6-9-24(19)21(25)13-23-8-3-10-26-2/h4-5,7,11-12,19,23H,3,6,8-10,13-14H2,1-2H3
InChIKeyOZXFXDZMGXRZBD-UHFFFAOYSA-N
XLogP3.84
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(3-methoxypropylamino)ethanone?
The IUPAC name of 1-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(3-methoxypropylamino)ethanone (CID 46006632) is 1-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(3-methoxypropylamino)ethanone.
What is the SMILES notation for 1-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(3-methoxypropylamino)ethanone?
The canonical SMILES for 1-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(3-methoxypropylamino)ethanone is COCCCNCC(=O)N1CCc2sccc2C1COc1ccc(Cl)c(C)c1.
What is the InChIKey of 1-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(3-methoxypropylamino)ethanone?
The InChIKey is OZXFXDZMGXRZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3S/c1-15-12-16(4-5-18(15)22)27-14-19-17-7-11-28-20(17)6-9-24(19)21(25)13-23-8-3-10-26-2/h4-5,7,11-12,19,23H,3,6,8-10,13-14H2,1-2H3.
What are the key properties of 1-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(3-methoxypropylamino)ethanone?
1-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(3-methoxypropylamino)ethanone has a molecular weight of 422.98 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(3-methoxypropylamino)ethanone is sourced from PubChem (CID 46006632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).