3-amino-N-methyl-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophene-2-carboxamide

C12H19N3OS3 — CID 103418099

IUPAC3-amino-N-methyl-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophene-2-carboxamide
SMILESCNC(=O)c1sc(N2CCCSCC2)c(SC)c1N
InChIInChI=1S/C12H19N3OS3/c1-14-11(16)9-8(13)10(17-2)12(19-9)15-4-3-6-18-7-5-15/h3-7,13H2,1-2H3,(H,14,16)
InChIKeyITGVAIFNCZTZGE-UHFFFAOYSA-N
MW317.51 g/mol
LogP2.36
Rot. Bonds3

About 3-amino-N-methyl-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophene-2-carboxamide

3-amino-N-methyl-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophene-2-carboxamide (PubChem CID 103418099) has the molecular formula C12H19N3OS3 and a molecular weight of 317.51 g/mol. Its IUPAC name is 3-amino-N-methyl-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-methyl-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophene-2-carboxamide
PubChem CID103418099
Molecular FormulaC12H19N3OS3
Molecular Weight317.51 g/mol
Exact Mass317.07
IUPAC Name3-amino-N-methyl-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophene-2-carboxamide
SMILESCNC(=O)c1sc(N2CCCSCC2)c(SC)c1N
InChIInChI=1S/C12H19N3OS3/c1-14-11(16)9-8(13)10(17-2)12(19-9)15-4-3-6-18-7-5-15/h3-7,13H2,1-2H3,(H,14,16)
InChIKeyITGVAIFNCZTZGE-UHFFFAOYSA-N
XLogP2.36
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.51
LogP ≤ 52.36
H-Bond Donors ≤ 52
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
3-amino-N-methyl-5-(4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103418839
3-amino-5-(3-hydroxypiperidin-1-yl)-N-methyl-4-methylsulfanylthiophene-2-carboxamide
CID 103417570
3-amino-5-(4-methoxypiperidin-1-yl)-N-methyl-4-methylsulfanylthiophene-2-carboxamide
CID 103508860
3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide
CID 103418336
3-amino-2-N-methyl-5-thiomorpholin-4-ylthiophene-2,4-dicarboxamide
CID 103418473
3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide
CID 103421986
3-amino-5-(azepan-1-yl)-N-cyclopropyl-4-methylsulfanylthiophene-2-carboxamide
CID 103419637
3-amino-4-methoxy-N-methyl-5-pyrrolidin-1-ylthiophene-2-carboxamide
CID 103418885
3-amino-N-methyl-5-(1,4-thiazepan-4-yl)-1,2-thiazole-4-carboxamide
CID 103380810
3-amino-N-ethyl-5-(4-ethylpiperazin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103418732
3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanyl-N-propylthiophene-2-carboxamide
CID 103419384

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophene-2-carboxamide?
The IUPAC name of 3-amino-N-methyl-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophene-2-carboxamide (CID 103418099) is 3-amino-N-methyl-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-methyl-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-methyl-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophene-2-carboxamide is CNC(=O)c1sc(N2CCCSCC2)c(SC)c1N.
What is the InChIKey of 3-amino-N-methyl-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophene-2-carboxamide?
The InChIKey is ITGVAIFNCZTZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS3/c1-14-11(16)9-8(13)10(17-2)12(19-9)15-4-3-6-18-7-5-15/h3-7,13H2,1-2H3,(H,14,16).
What are the key properties of 3-amino-N-methyl-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophene-2-carboxamide?
3-amino-N-methyl-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophene-2-carboxamide has a molecular weight of 317.51 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 103418099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).