4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid

C15H23NO3S2 — CID 79131773

IUPAC4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESCC(C)CN(CC(C)C)C(=O)CSc1csc(C(=O)O)c1
InChIInChI=1S/C15H23NO3S2/c1-10(2)6-16(7-11(3)4)14(17)9-20-12-5-13(15(18)19)21-8-12/h5,8,10-11H,6-7,9H2,1-4H3,(H,18,19)
InChIKeyBZMFJYCIDZHVMK-UHFFFAOYSA-N
MW329.49 g/mol
LogP3.68
Rot. Bonds8

About 4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid

4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (PubChem CID 79131773) has the molecular formula C15H23NO3S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is 4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
PubChem CID79131773
Molecular FormulaC15H23NO3S2
Molecular Weight329.49 g/mol
Exact Mass329.11
IUPAC Name4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESCC(C)CN(CC(C)C)C(=O)CSc1csc(C(=O)O)c1
InChIInChI=1S/C15H23NO3S2/c1-10(2)6-16(7-11(3)4)14(17)9-20-12-5-13(15(18)19)21-8-12/h5,8,10-11H,6-7,9H2,1-4H3,(H,18,19)
InChIKeyBZMFJYCIDZHVMK-UHFFFAOYSA-N
XLogP3.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (CID 79131773) is 4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is CC(C)CN(CC(C)C)C(=O)CSc1csc(C(=O)O)c1.
What is the InChIKey of 4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The InChIKey is BZMFJYCIDZHVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S2/c1-10(2)6-16(7-11(3)4)14(17)9-20-12-5-13(15(18)19)21-8-12/h5,8,10-11H,6-7,9H2,1-4H3,(H,18,19).
What are the key properties of 4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid has a molecular weight of 329.49 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79131773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).