1-[4-(2,3-dihydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one

C17H22N2O2S — CID 71875440

IUPAC1-[4-(2,3-dihydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)C2CSc3ccccc32)CC1
InChIInChI=1S/C17H22N2O2S/c1-2-16(20)18-8-5-9-19(11-10-18)17(21)14-12-22-15-7-4-3-6-13(14)15/h3-4,6-7,14H,2,5,8-12H2,1H3
InChIKeyKSBXFPIEKVDOPT-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.35
Rot. Bonds2

About 1-[4-(2,3-dihydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one

1-[4-(2,3-dihydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 71875440) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID71875440
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name1-[4-(2,3-dihydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)C2CSc3ccccc32)CC1
InChIInChI=1S/C17H22N2O2S/c1-2-16(20)18-8-5-9-19(11-10-18)17(21)14-12-22-15-7-4-3-6-13(14)15/h3-4,6-7,14H,2,5,8-12H2,1H3
InChIKeyKSBXFPIEKVDOPT-UHFFFAOYSA-N
XLogP2.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(2,3-dihydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 71875440) is 1-[4-(2,3-dihydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2,3-dihydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(2,3-dihydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(C(=O)C2CSc3ccccc32)CC1.
What is the InChIKey of 1-[4-(2,3-dihydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is KSBXFPIEKVDOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-2-16(20)18-8-5-9-19(11-10-18)17(21)14-12-22-15-7-4-3-6-13(14)15/h3-4,6-7,14H,2,5,8-12H2,1H3.
What are the key properties of 1-[4-(2,3-dihydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(2,3-dihydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 318.44 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 71875440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).