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

C28H30FN3O2S2 — CID 46168012

IUPAC2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CSc1ccccc1)N1CCCN(C(=O)CN2CCc3sccc3C2c2cccc(F)c2)CC1
InChIInChI=1S/C28H30FN3O2S2/c29-22-7-4-6-21(18-22)28-24-11-17-35-25(24)10-14-32(28)19-26(33)30-12-5-13-31(16-15-30)27(34)20-36-23-8-2-1-3-9-23/h1-4,6-9,11,17-18,28H,5,10,12-16,19-20H2
InChIKeyVBUVUBBYCZDVRS-UHFFFAOYSA-N
MW523.70 g/mol
LogP4.69
Rot. Bonds6

About 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

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 (PubChem CID 46168012) has the molecular formula C28H30FN3O2S2 and a molecular weight of 523.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone
PubChem CID46168012
Molecular FormulaC28H30FN3O2S2
Molecular Weight523.70 g/mol
Exact Mass523.18
IUPAC Name2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CSc1ccccc1)N1CCCN(C(=O)CN2CCc3sccc3C2c2cccc(F)c2)CC1
InChIInChI=1S/C28H30FN3O2S2/c29-22-7-4-6-21(18-22)28-24-11-17-35-25(24)10-14-32(28)19-26(33)30-12-5-13-31(16-15-30)27(34)20-36-23-8-2-1-3-9-23/h1-4,6-9,11,17-18,28H,5,10,12-16,19-20H2
InChIKeyVBUVUBBYCZDVRS-UHFFFAOYSA-N
XLogP4.69
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.70
LogP ≤ 54.69
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-phenylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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
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
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-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethanone
CID 42873406
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
4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 46074968
1-[4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46075017

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-phenylsulfanylacetyl)-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-phenylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone (CID 46168012) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CSc1ccccc1)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-phenylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is VBUVUBBYCZDVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2S2/c29-22-7-4-6-21(18-22)28-24-11-17-35-25(24)10-14-32(28)19-26(33)30-12-5-13-31(16-15-30)27(34)20-36-23-8-2-1-3-9-23/h1-4,6-9,11,17-18,28H,5,10,12-16,19-20H2.
What are the key properties of 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?
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 has a molecular weight of 523.70 g/mol, XLogP of 4.69, 6 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-phenylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 46168012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).