1-[3-amino-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophen-2-yl]ethanone

C12H18N2OS3 — CID 103418048

IUPAC1-[3-amino-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophen-2-yl]ethanone
SMILESCSc1c(N2CCCSCC2)sc(C(C)=O)c1N
InChIInChI=1S/C12H18N2OS3/c1-8(15)10-9(13)11(16-2)12(18-10)14-4-3-6-17-7-5-14/h3-7,13H2,1-2H3
InChIKeyZHVWJVXQVQAQCO-UHFFFAOYSA-N
MW302.49 g/mol
LogP3.20
Rot. Bonds3

About 1-[3-amino-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophen-2-yl]ethanone

1-[3-amino-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophen-2-yl]ethanone (PubChem CID 103418048) has the molecular formula C12H18N2OS3 and a molecular weight of 302.49 g/mol. Its IUPAC name is 1-[3-amino-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophen-2-yl]ethanone
PubChem CID103418048
Molecular FormulaC12H18N2OS3
Molecular Weight302.49 g/mol
Exact Mass302.06
IUPAC Name1-[3-amino-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophen-2-yl]ethanone
SMILESCSc1c(N2CCCSCC2)sc(C(C)=O)c1N
InChIInChI=1S/C12H18N2OS3/c1-8(15)10-9(13)11(16-2)12(18-10)14-4-3-6-17-7-5-14/h3-7,13H2,1-2H3
InChIKeyZHVWJVXQVQAQCO-UHFFFAOYSA-N
XLogP3.20
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophen-2-yl]ethanone?
The IUPAC name of 1-[3-amino-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophen-2-yl]ethanone (CID 103418048) is 1-[3-amino-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophen-2-yl]ethanone is CSc1c(N2CCCSCC2)sc(C(C)=O)c1N.
What is the InChIKey of 1-[3-amino-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophen-2-yl]ethanone?
The InChIKey is ZHVWJVXQVQAQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS3/c1-8(15)10-9(13)11(16-2)12(18-10)14-4-3-6-17-7-5-14/h3-7,13H2,1-2H3.
What are the key properties of 1-[3-amino-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophen-2-yl]ethanone?
1-[3-amino-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophen-2-yl]ethanone has a molecular weight of 302.49 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophen-2-yl]ethanone is sourced from PubChem (CID 103418048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).