(2-chlorothiophen-3-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone

C13H18ClNO2S — CID 138035972

IUPAC(2-chlorothiophen-3-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone
SMILESCC1(C)CC(O)CCN(C(=O)c2ccsc2Cl)C1
InChIInChI=1S/C13H18ClNO2S/c1-13(2)7-9(16)3-5-15(8-13)12(17)10-4-6-18-11(10)14/h4,6,9,16H,3,5,7-8H2,1-2H3
InChIKeySWIPNIGKZZJJFI-UHFFFAOYSA-N
MW287.81 g/mol
LogP3.02
Rot. Bonds1

About (2-chlorothiophen-3-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone

(2-chlorothiophen-3-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone (PubChem CID 138035972) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is (2-chlorothiophen-3-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-chlorothiophen-3-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone
PubChem CID138035972
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name(2-chlorothiophen-3-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone
SMILESCC1(C)CC(O)CCN(C(=O)c2ccsc2Cl)C1
InChIInChI=1S/C13H18ClNO2S/c1-13(2)7-9(16)3-5-15(8-13)12(17)10-4-6-18-11(10)14/h4,6,9,16H,3,5,7-8H2,1-2H3
InChIKeySWIPNIGKZZJJFI-UHFFFAOYSA-N
XLogP3.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-chlorothiophen-3-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone?
The IUPAC name of (2-chlorothiophen-3-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone (CID 138035972) is (2-chlorothiophen-3-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone.
What is the SMILES notation for (2-chlorothiophen-3-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone?
The canonical SMILES for (2-chlorothiophen-3-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone is CC1(C)CC(O)CCN(C(=O)c2ccsc2Cl)C1.
What is the InChIKey of (2-chlorothiophen-3-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone?
The InChIKey is SWIPNIGKZZJJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-13(2)7-9(16)3-5-15(8-13)12(17)10-4-6-18-11(10)14/h4,6,9,16H,3,5,7-8H2,1-2H3.
What are the key properties of (2-chlorothiophen-3-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone?
(2-chlorothiophen-3-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone has a molecular weight of 287.81 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorothiophen-3-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone is sourced from PubChem (CID 138035972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).