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

C23H29N3O2S — CID 46074844

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)CN2CCc3sccc3C2c2ccccc2C)CC1
InChIInChI=1S/C23H29N3O2S/c1-17-6-3-4-7-19(17)23-20-9-15-29-21(20)8-12-26(23)16-22(28)25-11-5-10-24(13-14-25)18(2)27/h3-4,6-7,9,15,23H,5,8,10-14,16H2,1-2H3
InChIKeyISFZIBGNCFEEHC-UHFFFAOYSA-N
MW411.57 g/mol
LogP3.08
Rot. Bonds3

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

1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 46074844) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID46074844
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)CN2CCc3sccc3C2c2ccccc2C)CC1
InChIInChI=1S/C23H29N3O2S/c1-17-6-3-4-7-19(17)23-20-9-15-29-21(20)8-12-26(23)16-22(28)25-11-5-10-24(13-14-25)18(2)27/h3-4,6-7,9,15,23H,5,8,10-14,16H2,1-2H3
InChIKeyISFZIBGNCFEEHC-UHFFFAOYSA-N
XLogP3.08
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 46074844) is 1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CC(=O)N1CCCN(C(=O)CN2CCc3sccc3C2c2ccccc2C)CC1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is ISFZIBGNCFEEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-17-6-3-4-7-19(17)23-20-9-15-29-21(20)8-12-26(23)16-22(28)25-11-5-10-24(13-14-25)18(2)27/h3-4,6-7,9,15,23H,5,8,10-14,16H2,1-2H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 411.57 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 46074844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).