(3-amino-2-bicyclo[2.2.1]heptanyl)-(5-methylthiophen-3-yl)methanone

C13H17NOS — CID 116580928

IUPAC(3-amino-2-bicyclo[2.2.1]heptanyl)-(5-methylthiophen-3-yl)methanone
SMILESCc1cc(C(=O)C2C3CCC(C3)C2N)cs1
InChIInChI=1S/C13H17NOS/c1-7-4-10(6-16-7)13(15)11-8-2-3-9(5-8)12(11)14/h4,6,8-9,11-12H,2-3,5,14H2,1H3
InChIKeyGLNNALQDBUOHAI-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.61
Rot. Bonds2

About (3-amino-2-bicyclo[2.2.1]heptanyl)-(5-methylthiophen-3-yl)methanone

(3-amino-2-bicyclo[2.2.1]heptanyl)-(5-methylthiophen-3-yl)methanone (PubChem CID 116580928) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is (3-amino-2-bicyclo[2.2.1]heptanyl)-(5-methylthiophen-3-yl)methanone.

Molecular Properties

Compound Name(3-amino-2-bicyclo[2.2.1]heptanyl)-(5-methylthiophen-3-yl)methanone
PubChem CID116580928
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name(3-amino-2-bicyclo[2.2.1]heptanyl)-(5-methylthiophen-3-yl)methanone
SMILESCc1cc(C(=O)C2C3CCC(C3)C2N)cs1
InChIInChI=1S/C13H17NOS/c1-7-4-10(6-16-7)13(15)11-8-2-3-9(5-8)12(11)14/h4,6,8-9,11-12H,2-3,5,14H2,1H3
InChIKeyGLNNALQDBUOHAI-UHFFFAOYSA-N
XLogP2.61
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-(5-methylthiophen-3-yl)methanone?
The IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-(5-methylthiophen-3-yl)methanone (CID 116580928) is (3-amino-2-bicyclo[2.2.1]heptanyl)-(5-methylthiophen-3-yl)methanone.
What is the SMILES notation for (3-amino-2-bicyclo[2.2.1]heptanyl)-(5-methylthiophen-3-yl)methanone?
The canonical SMILES for (3-amino-2-bicyclo[2.2.1]heptanyl)-(5-methylthiophen-3-yl)methanone is Cc1cc(C(=O)C2C3CCC(C3)C2N)cs1.
What is the InChIKey of (3-amino-2-bicyclo[2.2.1]heptanyl)-(5-methylthiophen-3-yl)methanone?
The InChIKey is GLNNALQDBUOHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-7-4-10(6-16-7)13(15)11-8-2-3-9(5-8)12(11)14/h4,6,8-9,11-12H,2-3,5,14H2,1H3.
What are the key properties of (3-amino-2-bicyclo[2.2.1]heptanyl)-(5-methylthiophen-3-yl)methanone?
(3-amino-2-bicyclo[2.2.1]heptanyl)-(5-methylthiophen-3-yl)methanone has a molecular weight of 235.35 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-bicyclo[2.2.1]heptanyl)-(5-methylthiophen-3-yl)methanone is sourced from PubChem (CID 116580928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).