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

C23H22F2N2O2S — CID 92610856

IUPAC1-[(4S)-4-[4-[(2,4-difluorophenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCc2sccc2[C@@H]1c1ccc(NCc2ccc(F)cc2F)cc1
InChIInChI=1S/C23H22F2N2O2S/c1-29-14-22(28)27-10-8-21-19(9-11-30-21)23(27)15-3-6-18(7-4-15)26-13-16-2-5-17(24)12-20(16)25/h2-7,9,11-12,23,26H,8,10,13-14H2,1H3/t23-/m0/s1
InChIKeyBUXCNXZQUSGDKH-QHCPKHFHSA-N
MW428.50 g/mol
LogP4.76
Rot. Bonds6

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

1-[(4S)-4-[4-[(2,4-difluorophenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone (PubChem CID 92610856) has the molecular formula C23H22F2N2O2S and a molecular weight of 428.50 g/mol. Its IUPAC name is 1-[(4S)-4-[4-[(2,4-difluorophenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(4S)-4-[4-[(2,4-difluorophenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone
PubChem CID92610856
Molecular FormulaC23H22F2N2O2S
Molecular Weight428.50 g/mol
Exact Mass428.14
IUPAC Name1-[(4S)-4-[4-[(2,4-difluorophenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCc2sccc2[C@@H]1c1ccc(NCc2ccc(F)cc2F)cc1
InChIInChI=1S/C23H22F2N2O2S/c1-29-14-22(28)27-10-8-21-19(9-11-30-21)23(27)15-3-6-18(7-4-15)26-13-16-2-5-17(24)12-20(16)25/h2-7,9,11-12,23,26H,8,10,13-14H2,1H3/t23-/m0/s1
InChIKeyBUXCNXZQUSGDKH-QHCPKHFHSA-N
XLogP4.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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
1-[(4S)-4-[4-[(4-ethoxyphenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone
CID 92593852
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
2-(tert-butylamino)-1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 811400
1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]pentan-1-one
CID 7226296
[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(2-methoxyethyl)azanium
CID 7337769
tert-butyl-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium
CID 7356618
1-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 7409512
1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(propylamino)ethanone
CID 7249091
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide
CID 5189587
2-(tert-butylamino)-1-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 4222304

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[4-[(2,4-difluorophenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone?
The IUPAC name of 1-[(4S)-4-[4-[(2,4-difluorophenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone (CID 92610856) is 1-[(4S)-4-[4-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(4S)-4-[4-[(2,4-difluorophenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone is COCC(=O)N1CCc2sccc2[C@@H]1c1ccc(NCc2ccc(F)cc2F)cc1.
What is the InChIKey of 1-[(4S)-4-[4-[(2,4-difluorophenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone?
The InChIKey is BUXCNXZQUSGDKH-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H22F2N2O2S/c1-29-14-22(28)27-10-8-21-19(9-11-30-21)23(27)15-3-6-18(7-4-15)26-13-16-2-5-17(24)12-20(16)25/h2-7,9,11-12,23,26H,8,10,13-14H2,1H3/t23-/m0/s1.
What are the key properties of 1-[(4S)-4-[4-[(2,4-difluorophenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone?
1-[(4S)-4-[4-[(2,4-difluorophenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone has a molecular weight of 428.50 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[4-[(2,4-difluorophenyl)methylamino]phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methoxyethanone is sourced from PubChem (CID 92610856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).