3-[[2-[aminomethyl(ethyl)amino]acetyl]amino]thiophene-2-carboxylic acid;ethane

C12H21N3O3S — CID 142231720

IUPAC3-[[2-[aminomethyl(ethyl)amino]acetyl]amino]thiophene-2-carboxylic acid;ethane
SMILESCC.CCN(CN)CC(=O)Nc1ccsc1C(=O)O
InChIInChI=1S/C10H15N3O3S.C2H6/c1-2-13(6-11)5-8(14)12-7-3-4-17-9(7)10(15)16;1-2/h3-4H,2,5-6,11H2,1H3,(H,12,14)(H,15,16);1-2H3
InChIKeyRYBWPOVFSDRGBW-UHFFFAOYSA-N
MW287.39 g/mol
LogP1.65
Rot. Bonds6

About 3-[[2-[aminomethyl(ethyl)amino]acetyl]amino]thiophene-2-carboxylic acid;ethane

3-[[2-[aminomethyl(ethyl)amino]acetyl]amino]thiophene-2-carboxylic acid;ethane (PubChem CID 142231720) has the molecular formula C12H21N3O3S and a molecular weight of 287.39 g/mol. Its IUPAC name is 3-[[2-[aminomethyl(ethyl)amino]acetyl]amino]thiophene-2-carboxylic acid;ethane.

Molecular Properties

Compound Name3-[[2-[aminomethyl(ethyl)amino]acetyl]amino]thiophene-2-carboxylic acid;ethane
PubChem CID142231720
Molecular FormulaC12H21N3O3S
Molecular Weight287.39 g/mol
Exact Mass287.13
IUPAC Name3-[[2-[aminomethyl(ethyl)amino]acetyl]amino]thiophene-2-carboxylic acid;ethane
SMILESCC.CCN(CN)CC(=O)Nc1ccsc1C(=O)O
InChIInChI=1S/C10H15N3O3S.C2H6/c1-2-13(6-11)5-8(14)12-7-3-4-17-9(7)10(15)16;1-2/h3-4H,2,5-6,11H2,1H3,(H,12,14)(H,15,16);1-2H3
InChIKeyRYBWPOVFSDRGBW-UHFFFAOYSA-N
XLogP1.65
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[aminomethyl(ethyl)amino]acetyl]amino]thiophene-2-carboxylic acid;ethane?
The IUPAC name of 3-[[2-[aminomethyl(ethyl)amino]acetyl]amino]thiophene-2-carboxylic acid;ethane (CID 142231720) is 3-[[2-[aminomethyl(ethyl)amino]acetyl]amino]thiophene-2-carboxylic acid;ethane.
What is the SMILES notation for 3-[[2-[aminomethyl(ethyl)amino]acetyl]amino]thiophene-2-carboxylic acid;ethane?
The canonical SMILES for 3-[[2-[aminomethyl(ethyl)amino]acetyl]amino]thiophene-2-carboxylic acid;ethane is CC.CCN(CN)CC(=O)Nc1ccsc1C(=O)O.
What is the InChIKey of 3-[[2-[aminomethyl(ethyl)amino]acetyl]amino]thiophene-2-carboxylic acid;ethane?
The InChIKey is RYBWPOVFSDRGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S.C2H6/c1-2-13(6-11)5-8(14)12-7-3-4-17-9(7)10(15)16;1-2/h3-4H,2,5-6,11H2,1H3,(H,12,14)(H,15,16);1-2H3.
What are the key properties of 3-[[2-[aminomethyl(ethyl)amino]acetyl]amino]thiophene-2-carboxylic acid;ethane?
3-[[2-[aminomethyl(ethyl)amino]acetyl]amino]thiophene-2-carboxylic acid;ethane has a molecular weight of 287.39 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[aminomethyl(ethyl)amino]acetyl]amino]thiophene-2-carboxylic acid;ethane is sourced from PubChem (CID 142231720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).