2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)-1,4-diazepan-1-yl]ethanone

C29H32FN3O3S — CID 46074944

IUPAC2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(COCc1ccccc1)N1CCCN(C(=O)CN2CCc3sccc3C2c2cccc(F)c2)CC1
InChIInChI=1S/C29H32FN3O3S/c30-24-9-4-8-23(18-24)29-25-11-17-37-26(25)10-14-33(29)19-27(34)31-12-5-13-32(16-15-31)28(35)21-36-20-22-6-2-1-3-7-22/h1-4,6-9,11,17-18,29H,5,10,12-16,19-21H2
InChIKeyMIJBEQVSCJVPGN-UHFFFAOYSA-N
MW521.66 g/mol
LogP4.11
Rot. Bonds7

About 2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)-1,4-diazepan-1-yl]ethanone

2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 46074944) has the molecular formula C29H32FN3O3S and a molecular weight of 521.66 g/mol. Its IUPAC name is 2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)-1,4-diazepan-1-yl]ethanone
PubChem CID46074944
Molecular FormulaC29H32FN3O3S
Molecular Weight521.66 g/mol
Exact Mass521.21
IUPAC Name2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(COCc1ccccc1)N1CCCN(C(=O)CN2CCc3sccc3C2c2cccc(F)c2)CC1
InChIInChI=1S/C29H32FN3O3S/c30-24-9-4-8-23(18-24)29-25-11-17-37-26(25)10-14-33(29)19-27(34)31-12-5-13-32(16-15-31)28(35)21-36-20-22-6-2-1-3-7-22/h1-4,6-9,11,17-18,29H,5,10,12-16,19-21H2
InChIKeyMIJBEQVSCJVPGN-UHFFFAOYSA-N
XLogP4.11
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone
CID 93003765
2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone
CID 46168012
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93003780
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93003781
2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 93003804
N-(4-ethylphenyl)-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide
CID 46074976
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46074870
ethyl 4-[4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-4-oxobutanoate
CID 42685260
N-(3-chlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide
CID 93003875
2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 46074929
2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 42873415
2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]ethanone
CID 98637661

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)-1,4-diazepan-1-yl]ethanone (CID 46074944) is 2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)-1,4-diazepan-1-yl]ethanone is O=C(COCc1ccccc1)N1CCCN(C(=O)CN2CCc3sccc3C2c2cccc(F)c2)CC1.
What is the InChIKey of 2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is MIJBEQVSCJVPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O3S/c30-24-9-4-8-23(18-24)29-25-11-17-37-26(25)10-14-33(29)19-27(34)31-12-5-13-32(16-15-31)28(35)21-36-20-22-6-2-1-3-7-22/h1-4,6-9,11,17-18,29H,5,10,12-16,19-21H2.
What are the key properties of 2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)-1,4-diazepan-1-yl]ethanone?
2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 521.66 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 46074944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).