3-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid

C14H22N2O3S — CID 23540420

IUPAC3-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid
SMILESCC(C)CN(CC(=O)Nc1ccsc1C(=O)O)C(C)C
InChIInChI=1S/C14H22N2O3S/c1-9(2)7-16(10(3)4)8-12(17)15-11-5-6-20-13(11)14(18)19/h5-6,9-10H,7-8H2,1-4H3,(H,15,17)(H,18,19)
InChIKeyUWHOSPMVWYJEQH-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.75
Rot. Bonds7

About 3-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid

3-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid (PubChem CID 23540420) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid
PubChem CID23540420
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid
SMILESCC(C)CN(CC(=O)Nc1ccsc1C(=O)O)C(C)C
InChIInChI=1S/C14H22N2O3S/c1-9(2)7-16(10(3)4)8-12(17)15-11-5-6-20-13(11)14(18)19/h5-6,9-10H,7-8H2,1-4H3,(H,15,17)(H,18,19)
InChIKeyUWHOSPMVWYJEQH-UHFFFAOYSA-N
XLogP2.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid (CID 23540420) is 3-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid is CC(C)CN(CC(=O)Nc1ccsc1C(=O)O)C(C)C.
What is the InChIKey of 3-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid?
The InChIKey is UWHOSPMVWYJEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-9(2)7-16(10(3)4)8-12(17)15-11-5-6-20-13(11)14(18)19/h5-6,9-10H,7-8H2,1-4H3,(H,15,17)(H,18,19).
What are the key properties of 3-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid?
3-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid has a molecular weight of 298.41 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 23540420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).