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

C26H26Cl2FN3O3S2 — CID 46075017

IUPAC1-[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
SMILESO=C(CN1CCc2sccc2C1c1cccc(F)c1)N1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C26H26Cl2FN3O3S2/c27-19-5-6-22(28)24(16-19)37(34,35)32-10-2-9-30(12-13-32)25(33)17-31-11-7-23-21(8-14-36-23)26(31)18-3-1-4-20(29)15-18/h1,3-6,8,14-16,26H,2,7,9-13,17H2
InChIKeyPEBOYVFNHCXPHM-UHFFFAOYSA-N
MW582.55 g/mol
LogP5.06
Rot. Bonds5

About 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

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 (PubChem CID 46075017) has the molecular formula C26H26Cl2FN3O3S2 and a molecular weight of 582.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID46075017
Molecular FormulaC26H26Cl2FN3O3S2
Molecular Weight582.55 g/mol
Exact Mass581.08
IUPAC Name1-[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
SMILESO=C(CN1CCc2sccc2C1c1cccc(F)c1)N1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C26H26Cl2FN3O3S2/c27-19-5-6-22(28)24(16-19)37(34,35)32-10-2-9-30(12-13-32)25(33)17-31-11-7-23-21(8-14-36-23)26(31)18-3-1-4-20(29)15-18/h1,3-6,8,14-16,26H,2,7,9-13,17H2
InChIKeyPEBOYVFNHCXPHM-UHFFFAOYSA-N
XLogP5.06
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.55
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98193696
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98193691
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
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
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-[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-[(3S)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98195117
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CN1CCc2sccc2C1c1cccc(F)c1)N1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 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?
The InChIKey is PEBOYVFNHCXPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2FN3O3S2/c27-19-5-6-22(28)24(16-19)37(34,35)32-10-2-9-30(12-13-32)25(33)17-31-11-7-23-21(8-14-36-23)26(31)18-3-1-4-20(29)15-18/h1,3-6,8,14-16,26H,2,7,9-13,17H2.
What are the key properties of 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?
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 has a molecular weight of 582.55 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46075017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).