1-[(4S)-4-[4-[(4-ethoxyphenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone

C25H28N2O3S — CID 92593852

IUPAC1-[(4S)-4-[4-[(4-ethoxyphenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone
SMILESCCOc1ccc(CNc2ccc([C@H]3c4ccsc4CCN3C(=O)COC)cc2)cc1
InChIInChI=1S/C25H28N2O3S/c1-3-30-21-10-4-18(5-11-21)16-26-20-8-6-19(7-9-20)25-22-13-15-31-23(22)12-14-27(25)24(28)17-29-2/h4-11,13,15,25-26H,3,12,14,16-17H2,1-2H3/t25-/m0/s1
InChIKeyFIDVJDIZQZPBLJ-VWLOTQADSA-N
MW436.58 g/mol
LogP4.88
Rot. Bonds8

About 1-[(4S)-4-[4-[(4-ethoxyphenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone

1-[(4S)-4-[4-[(4-ethoxyphenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone (PubChem CID 92593852) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 1-[(4S)-4-[4-[(4-ethoxyphenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(4S)-4-[4-[(4-ethoxyphenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone
PubChem CID92593852
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name1-[(4S)-4-[4-[(4-ethoxyphenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone
SMILESCCOc1ccc(CNc2ccc([C@H]3c4ccsc4CCN3C(=O)COC)cc2)cc1
InChIInChI=1S/C25H28N2O3S/c1-3-30-21-10-4-18(5-11-21)16-26-20-8-6-19(7-9-20)25-22-13-15-31-23(22)12-14-27(25)24(28)17-29-2/h4-11,13,15,25-26H,3,12,14,16-17H2,1-2H3/t25-/m0/s1
InChIKeyFIDVJDIZQZPBLJ-VWLOTQADSA-N
XLogP4.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-1-[4-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone;hydrochloride
CID 171667199
2-(4-methoxyphenoxy)-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 9451539
methyl 5-[2-(4-ethoxyphenoxy)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565326
2-(tert-butylamino)-1-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 4222304
2-fluoro-N-[4-[5-(2-methoxyacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-4-yl]phenyl]benzamide
CID 46965286
1-[4-[4-[(3,4-difluorophenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46962428
1-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-phenylethanone
CID 3498352
1-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]hexan-1-one
CID 7265535
1-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-phenylpropan-1-one
CID 3889285
[(2R)-butan-2-yl]-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium
CID 7283720
4-[2-oxo-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethoxy]benzonitrile
CID 9245848
1-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 6925905

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[4-[(4-ethoxyphenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone?
The IUPAC name of 1-[(4S)-4-[4-[(4-ethoxyphenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone (CID 92593852) is 1-[(4S)-4-[4-[(4-ethoxyphenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(4S)-4-[4-[(4-ethoxyphenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(4S)-4-[4-[(4-ethoxyphenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone is CCOc1ccc(CNc2ccc([C@H]3c4ccsc4CCN3C(=O)COC)cc2)cc1.
What is the InChIKey of 1-[(4S)-4-[4-[(4-ethoxyphenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone?
The InChIKey is FIDVJDIZQZPBLJ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-3-30-21-10-4-18(5-11-21)16-26-20-8-6-19(7-9-20)25-22-13-15-31-23(22)12-14-27(25)24(28)17-29-2/h4-11,13,15,25-26H,3,12,14,16-17H2,1-2H3/t25-/m0/s1.
What are the key properties of 1-[(4S)-4-[4-[(4-ethoxyphenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone?
1-[(4S)-4-[4-[(4-ethoxyphenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone has a molecular weight of 436.58 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[4-[(4-ethoxyphenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone is sourced from PubChem (CID 92593852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).