2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C25H26ClN3O2S2 — CID 93003539

IUPAC2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CN1CCc2sccc2[C@H]1c1ccc(Cl)cc1)N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C25H26ClN3O2S2/c26-19-6-4-18(5-7-19)24-20-9-16-33-21(20)8-12-29(24)17-23(30)27-10-2-11-28(14-13-27)25(31)22-3-1-15-32-22/h1,3-7,9,15-16,24H,2,8,10-14,17H2/t24-/m1/s1
InChIKeyKUYPAQNGDZYULJ-XMMPIXPASA-N
MW500.09 g/mol
LogP4.79
Rot. Bonds4

About 2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone

2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 93003539) has the molecular formula C25H26ClN3O2S2 and a molecular weight of 500.09 g/mol. Its IUPAC name is 2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID93003539
Molecular FormulaC25H26ClN3O2S2
Molecular Weight500.09 g/mol
Exact Mass499.12
IUPAC Name2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CN1CCc2sccc2[C@H]1c1ccc(Cl)cc1)N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C25H26ClN3O2S2/c26-19-6-4-18(5-7-19)24-20-9-16-33-21(20)8-12-29(24)17-23(30)27-10-2-11-28(14-13-27)25(31)22-3-1-15-32-22/h1,3-7,9,15-16,24H,2,8,10-14,17H2/t24-/m1/s1
InChIKeyKUYPAQNGDZYULJ-XMMPIXPASA-N
XLogP4.79
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.09
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 40927608
2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 98371641
1-[4-(2-chloroacetyl)piperazin-1-yl]-2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 42873398
1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 42873403
1-[4-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]-3-cyclopentylpropan-1-one
CID 46074783
2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 42873399
2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 98404087
[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-thiophen-2-ylmethanone
CID 6976183
1-[4-(4-butylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98404077
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46074766
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 24719104
1-(azocan-1-yl)-2-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 9129368

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 93003539) is 2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone is O=C(CN1CCc2sccc2[C@H]1c1ccc(Cl)cc1)N1CCCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is KUYPAQNGDZYULJ-XMMPIXPASA-N. The full InChI is InChI=1S/C25H26ClN3O2S2/c26-19-6-4-18(5-7-19)24-20-9-16-33-21(20)8-12-29(24)17-23(30)27-10-2-11-28(14-13-27)25(31)22-3-1-15-32-22/h1,3-7,9,15-16,24H,2,8,10-14,17H2/t24-/m1/s1.
What are the key properties of 2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 500.09 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 93003539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).