(6-hydroxy-1,4-oxazepan-4-yl)-(5-propylthiophen-3-yl)methanone

C13H19NO3S — CID 70730804

IUPAC(6-hydroxy-1,4-oxazepan-4-yl)-(5-propylthiophen-3-yl)methanone
SMILESCCCc1cc(C(=O)N2CCOCC(O)C2)cs1
InChIInChI=1S/C13H19NO3S/c1-2-3-12-6-10(9-18-12)13(16)14-4-5-17-8-11(15)7-14/h6,9,11,15H,2-5,7-8H2,1H3
InChIKeyTVBWGINXCQBJEV-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.53
Rot. Bonds3

About (6-hydroxy-1,4-oxazepan-4-yl)-(5-propylthiophen-3-yl)methanone

(6-hydroxy-1,4-oxazepan-4-yl)-(5-propylthiophen-3-yl)methanone (PubChem CID 70730804) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is (6-hydroxy-1,4-oxazepan-4-yl)-(5-propylthiophen-3-yl)methanone.

Molecular Properties

Compound Name(6-hydroxy-1,4-oxazepan-4-yl)-(5-propylthiophen-3-yl)methanone
PubChem CID70730804
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name(6-hydroxy-1,4-oxazepan-4-yl)-(5-propylthiophen-3-yl)methanone
SMILESCCCc1cc(C(=O)N2CCOCC(O)C2)cs1
InChIInChI=1S/C13H19NO3S/c1-2-3-12-6-10(9-18-12)13(16)14-4-5-17-8-11(15)7-14/h6,9,11,15H,2-5,7-8H2,1H3
InChIKeyTVBWGINXCQBJEV-UHFFFAOYSA-N
XLogP1.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-1,4-oxazepan-4-yl)-(5-propylthiophen-3-yl)methanone?
The IUPAC name of (6-hydroxy-1,4-oxazepan-4-yl)-(5-propylthiophen-3-yl)methanone (CID 70730804) is (6-hydroxy-1,4-oxazepan-4-yl)-(5-propylthiophen-3-yl)methanone.
What is the SMILES notation for (6-hydroxy-1,4-oxazepan-4-yl)-(5-propylthiophen-3-yl)methanone?
The canonical SMILES for (6-hydroxy-1,4-oxazepan-4-yl)-(5-propylthiophen-3-yl)methanone is CCCc1cc(C(=O)N2CCOCC(O)C2)cs1.
What is the InChIKey of (6-hydroxy-1,4-oxazepan-4-yl)-(5-propylthiophen-3-yl)methanone?
The InChIKey is TVBWGINXCQBJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-2-3-12-6-10(9-18-12)13(16)14-4-5-17-8-11(15)7-14/h6,9,11,15H,2-5,7-8H2,1H3.
What are the key properties of (6-hydroxy-1,4-oxazepan-4-yl)-(5-propylthiophen-3-yl)methanone?
(6-hydroxy-1,4-oxazepan-4-yl)-(5-propylthiophen-3-yl)methanone has a molecular weight of 269.37 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-1,4-oxazepan-4-yl)-(5-propylthiophen-3-yl)methanone is sourced from PubChem (CID 70730804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).