2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1-benzothiophen-3-yl]ethanamine

C14H19N3O2S2 — CID 10404070

IUPAC2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1-benzothiophen-3-yl]ethanamine
SMILESCN1CCN(Cc2ccc3scc(CCN)c3c2)S1(=O)=O
InChIInChI=1S/C14H19N3O2S2/c1-16-6-7-17(21(16,18)19)9-11-2-3-14-13(8-11)12(4-5-15)10-20-14/h2-3,8,10H,4-7,9,15H2,1H3
InChIKeyQDTMSLOIVPCLDK-UHFFFAOYSA-N
MW325.46 g/mol
LogP1.39
Rot. Bonds4

About 2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1-benzothiophen-3-yl]ethanamine

2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1-benzothiophen-3-yl]ethanamine (PubChem CID 10404070) has the molecular formula C14H19N3O2S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1-benzothiophen-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1-benzothiophen-3-yl]ethanamine
PubChem CID10404070
Molecular FormulaC14H19N3O2S2
Molecular Weight325.46 g/mol
Exact Mass325.09
IUPAC Name2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1-benzothiophen-3-yl]ethanamine
SMILESCN1CCN(Cc2ccc3scc(CCN)c3c2)S1(=O)=O
InChIInChI=1S/C14H19N3O2S2/c1-16-6-7-17(21(16,18)19)9-11-2-3-14-13(8-11)12(4-5-15)10-20-14/h2-3,8,10H,4-7,9,15H2,1H3
InChIKeyQDTMSLOIVPCLDK-UHFFFAOYSA-N
XLogP1.39
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1-benzothiophen-3-yl]ethanamine?
The IUPAC name of 2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1-benzothiophen-3-yl]ethanamine (CID 10404070) is 2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1-benzothiophen-3-yl]ethanamine.
What is the SMILES notation for 2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1-benzothiophen-3-yl]ethanamine?
The canonical SMILES for 2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1-benzothiophen-3-yl]ethanamine is CN1CCN(Cc2ccc3scc(CCN)c3c2)S1(=O)=O.
What is the InChIKey of 2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1-benzothiophen-3-yl]ethanamine?
The InChIKey is QDTMSLOIVPCLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S2/c1-16-6-7-17(21(16,18)19)9-11-2-3-14-13(8-11)12(4-5-15)10-20-14/h2-3,8,10H,4-7,9,15H2,1H3.
What are the key properties of 2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1-benzothiophen-3-yl]ethanamine?
2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1-benzothiophen-3-yl]ethanamine has a molecular weight of 325.46 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1-benzothiophen-3-yl]ethanamine is sourced from PubChem (CID 10404070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).