azepan-1-yl-[5-(4-chlorophenyl)-2,3-dihydrothiophen-3-yl]methanone

C17H20ClNOS — CID 70967192

IUPACazepan-1-yl-[5-(4-chlorophenyl)-2,3-dihydrothiophen-3-yl]methanone
SMILESO=C(C1C=C(c2ccc(Cl)cc2)SC1)N1CCCCCC1
InChIInChI=1S/C17H20ClNOS/c18-15-7-5-13(6-8-15)16-11-14(12-21-16)17(20)19-9-3-1-2-4-10-19/h5-8,11,14H,1-4,9-10,12H2
InChIKeyKCOSSHWFCSHOQP-UHFFFAOYSA-N
MW321.87 g/mol
LogP4.45
Rot. Bonds2

About azepan-1-yl-[5-(4-chlorophenyl)-2,3-dihydrothiophen-3-yl]methanone

azepan-1-yl-[5-(4-chlorophenyl)-2,3-dihydrothiophen-3-yl]methanone (PubChem CID 70967192) has the molecular formula C17H20ClNOS and a molecular weight of 321.87 g/mol. Its IUPAC name is azepan-1-yl-[5-(4-chlorophenyl)-2,3-dihydrothiophen-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-(4-chlorophenyl)-2,3-dihydrothiophen-3-yl]methanone
PubChem CID70967192
Molecular FormulaC17H20ClNOS
Molecular Weight321.87 g/mol
Exact Mass321.10
IUPAC Nameazepan-1-yl-[5-(4-chlorophenyl)-2,3-dihydrothiophen-3-yl]methanone
SMILESO=C(C1C=C(c2ccc(Cl)cc2)SC1)N1CCCCCC1
InChIInChI=1S/C17H20ClNOS/c18-15-7-5-13(6-8-15)16-11-14(12-21-16)17(20)19-9-3-1-2-4-10-19/h5-8,11,14H,1-4,9-10,12H2
InChIKeyKCOSSHWFCSHOQP-UHFFFAOYSA-N
XLogP4.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.87
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-(4-chlorophenyl)-2,3-dihydrothiophen-3-yl]methanone?
The IUPAC name of azepan-1-yl-[5-(4-chlorophenyl)-2,3-dihydrothiophen-3-yl]methanone (CID 70967192) is azepan-1-yl-[5-(4-chlorophenyl)-2,3-dihydrothiophen-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-(4-chlorophenyl)-2,3-dihydrothiophen-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-(4-chlorophenyl)-2,3-dihydrothiophen-3-yl]methanone is O=C(C1C=C(c2ccc(Cl)cc2)SC1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[5-(4-chlorophenyl)-2,3-dihydrothiophen-3-yl]methanone?
The InChIKey is KCOSSHWFCSHOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNOS/c18-15-7-5-13(6-8-15)16-11-14(12-21-16)17(20)19-9-3-1-2-4-10-19/h5-8,11,14H,1-4,9-10,12H2.
What are the key properties of azepan-1-yl-[5-(4-chlorophenyl)-2,3-dihydrothiophen-3-yl]methanone?
azepan-1-yl-[5-(4-chlorophenyl)-2,3-dihydrothiophen-3-yl]methanone has a molecular weight of 321.87 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-(4-chlorophenyl)-2,3-dihydrothiophen-3-yl]methanone is sourced from PubChem (CID 70967192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).