1-[3-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylsulfanylthiophen-2-yl]ethanone

C14H22N2OS3 — CID 107460391

IUPAC1-[3-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylsulfanylthiophen-2-yl]ethanone
SMILESCSc1c(N2CCSC(C)(C)CC2)sc(C(C)=O)c1N
InChIInChI=1S/C14H22N2OS3/c1-9(17)11-10(15)12(18-4)13(20-11)16-6-5-14(2,3)19-8-7-16/h5-8,15H2,1-4H3
InChIKeyPYBZMWYXPYQSRT-UHFFFAOYSA-N
MW330.54 g/mol
LogP3.98
Rot. Bonds3

About 1-[3-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylsulfanylthiophen-2-yl]ethanone

1-[3-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylsulfanylthiophen-2-yl]ethanone (PubChem CID 107460391) has the molecular formula C14H22N2OS3 and a molecular weight of 330.54 g/mol. Its IUPAC name is 1-[3-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylsulfanylthiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylsulfanylthiophen-2-yl]ethanone
PubChem CID107460391
Molecular FormulaC14H22N2OS3
Molecular Weight330.54 g/mol
Exact Mass330.09
IUPAC Name1-[3-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylsulfanylthiophen-2-yl]ethanone
SMILESCSc1c(N2CCSC(C)(C)CC2)sc(C(C)=O)c1N
InChIInChI=1S/C14H22N2OS3/c1-9(17)11-10(15)12(18-4)13(20-11)16-6-5-14(2,3)19-8-7-16/h5-8,15H2,1-4H3
InChIKeyPYBZMWYXPYQSRT-UHFFFAOYSA-N
XLogP3.98
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-amino-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophen-2-yl]ethanone
CID 103418048
1-[3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone
CID 103419298
methyl 3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103505518
methyl 3-amino-5-(4-hydroxy-4-methylazepan-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 107409250
5-acetyl-4-amino-2-(2,2-dimethylthiomorpholin-4-yl)thiophene-3-carbonitrile
CID 103506654
3-amino-5-(2,2-dimethylthiomorpholin-4-yl)-4-methylsulfanylthiophene-2-carbonitrile
CID 103506671
3-amino-N-ethyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103417310
3-amino-N-cyclopropyl-5-(3,3-dimethylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103505566
1-[3-amino-5-(3-ethylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone
CID 103509067
1-[3-amino-5-[3-(diethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone
CID 103422018
3-amino-N-methyl-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophene-2-carboxamide
CID 103418099
3-amino-5-(2,2-dimethylmorpholin-4-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103509324

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylsulfanylthiophen-2-yl]ethanone?
The IUPAC name of 1-[3-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylsulfanylthiophen-2-yl]ethanone (CID 107460391) is 1-[3-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylsulfanylthiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylsulfanylthiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylsulfanylthiophen-2-yl]ethanone is CSc1c(N2CCSC(C)(C)CC2)sc(C(C)=O)c1N.
What is the InChIKey of 1-[3-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylsulfanylthiophen-2-yl]ethanone?
The InChIKey is PYBZMWYXPYQSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS3/c1-9(17)11-10(15)12(18-4)13(20-11)16-6-5-14(2,3)19-8-7-16/h5-8,15H2,1-4H3.
What are the key properties of 1-[3-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylsulfanylthiophen-2-yl]ethanone?
1-[3-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylsulfanylthiophen-2-yl]ethanone has a molecular weight of 330.54 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylsulfanylthiophen-2-yl]ethanone is sourced from PubChem (CID 107460391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).