4-[2,5-dimethoxy-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]morpholine;hydrochloride

C21H29ClN2O3S — CID 171671781

IUPAC4-[2,5-dimethoxy-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]morpholine;hydrochloride
SMILESCOc1cc(N2CCOCC2)c(OC)cc1CN1CCc2sccc2C1C.Cl
InChIInChI=1S/C21H28N2O3S.ClH/c1-15-17-5-11-27-21(17)4-6-23(15)14-16-12-20(25-3)18(13-19(16)24-2)22-7-9-26-10-8-22;/h5,11-13,15H,4,6-10,14H2,1-3H3;1H
InChIKeyDTVVKJUNUHSVMF-UHFFFAOYSA-N
MW424.99 g/mol
LogP4.14
Rot. Bonds5

About 4-[2,5-dimethoxy-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]morpholine;hydrochloride

4-[2,5-dimethoxy-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]morpholine;hydrochloride (PubChem CID 171671781) has the molecular formula C21H29ClN2O3S and a molecular weight of 424.99 g/mol. Its IUPAC name is 4-[2,5-dimethoxy-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]morpholine;hydrochloride.

Molecular Properties

Compound Name4-[2,5-dimethoxy-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]morpholine;hydrochloride
PubChem CID171671781
Molecular FormulaC21H29ClN2O3S
Molecular Weight424.99 g/mol
Exact Mass424.16
IUPAC Name4-[2,5-dimethoxy-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]morpholine;hydrochloride
SMILESCOc1cc(N2CCOCC2)c(OC)cc1CN1CCc2sccc2C1C.Cl
InChIInChI=1S/C21H28N2O3S.ClH/c1-15-17-5-11-27-21(17)4-6-23(15)14-16-12-20(25-3)18(13-19(16)24-2)22-7-9-26-10-8-22;/h5,11-13,15H,4,6-10,14H2,1-3H3;1H
InChIKeyDTVVKJUNUHSVMF-UHFFFAOYSA-N
XLogP4.14
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.99
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethoxy-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]morpholine;hydrochloride?
The IUPAC name of 4-[2,5-dimethoxy-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]morpholine;hydrochloride (CID 171671781) is 4-[2,5-dimethoxy-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]morpholine;hydrochloride.
What is the SMILES notation for 4-[2,5-dimethoxy-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]morpholine;hydrochloride?
The canonical SMILES for 4-[2,5-dimethoxy-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]morpholine;hydrochloride is COc1cc(N2CCOCC2)c(OC)cc1CN1CCc2sccc2C1C.Cl.
What is the InChIKey of 4-[2,5-dimethoxy-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]morpholine;hydrochloride?
The InChIKey is DTVVKJUNUHSVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S.ClH/c1-15-17-5-11-27-21(17)4-6-23(15)14-16-12-20(25-3)18(13-19(16)24-2)22-7-9-26-10-8-22;/h5,11-13,15H,4,6-10,14H2,1-3H3;1H.
What are the key properties of 4-[2,5-dimethoxy-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]morpholine;hydrochloride?
4-[2,5-dimethoxy-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]morpholine;hydrochloride has a molecular weight of 424.99 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethoxy-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]morpholine;hydrochloride is sourced from PubChem (CID 171671781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).