1-[4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]ethanone

C16H17NOS — CID 114468225

IUPAC1-[4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]ethanone
SMILESCC(=O)c1ccc(NC2CCCc3sccc32)cc1
InChIInChI=1S/C16H17NOS/c1-11(18)12-5-7-13(8-6-12)17-15-3-2-4-16-14(15)9-10-19-16/h5-10,15,17H,2-4H2,1H3
InChIKeyHNTRPFMKDLIXSF-UHFFFAOYSA-N
MW271.39 g/mol
LogP4.44
Rot. Bonds3

About 1-[4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]ethanone

1-[4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]ethanone (PubChem CID 114468225) has the molecular formula C16H17NOS and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-[4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]ethanone
PubChem CID114468225
Molecular FormulaC16H17NOS
Molecular Weight271.39 g/mol
Exact Mass271.10
IUPAC Name1-[4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]ethanone
SMILESCC(=O)c1ccc(NC2CCCc3sccc32)cc1
InChIInChI=1S/C16H17NOS/c1-11(18)12-5-7-13(8-6-12)17-15-3-2-4-16-14(15)9-10-19-16/h5-10,15,17H,2-4H2,1H3
InChIKeyHNTRPFMKDLIXSF-UHFFFAOYSA-N
XLogP4.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]ethanone?
The IUPAC name of 1-[4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]ethanone (CID 114468225) is 1-[4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]ethanone.
What is the SMILES notation for 1-[4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]ethanone?
The canonical SMILES for 1-[4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]ethanone is CC(=O)c1ccc(NC2CCCc3sccc32)cc1.
What is the InChIKey of 1-[4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]ethanone?
The InChIKey is HNTRPFMKDLIXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c1-11(18)12-5-7-13(8-6-12)17-15-3-2-4-16-14(15)9-10-19-16/h5-10,15,17H,2-4H2,1H3.
What are the key properties of 1-[4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]ethanone?
1-[4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]ethanone has a molecular weight of 271.39 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]ethanone is sourced from PubChem (CID 114468225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).