4-[bis(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid

C14H15NO3S2 — CID 574469

IUPAC4-[bis(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C14H15NO3S2/c16-13(5-6-14(17)18)15(9-11-3-1-7-19-11)10-12-4-2-8-20-12/h1-4,7-8H,5-6,9-10H2,(H,17,18)
InChIKeyHGSQUOOPTJJCLQ-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.20
Rot. Bonds7

About 4-[bis(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid

4-[bis(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid (PubChem CID 574469) has the molecular formula C14H15NO3S2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-[bis(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[bis(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid
PubChem CID574469
Molecular FormulaC14H15NO3S2
Molecular Weight309.41 g/mol
Exact Mass309.05
IUPAC Name4-[bis(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C14H15NO3S2/c16-13(5-6-14(17)18)15(9-11-3-1-7-19-11)10-12-4-2-8-20-12/h1-4,7-8H,5-6,9-10H2,(H,17,18)
InChIKeyHGSQUOOPTJJCLQ-UHFFFAOYSA-N
XLogP3.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[bis(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid (CID 574469) is 4-[bis(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[bis(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[bis(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(Cc1cccs1)Cc1cccs1.
What is the InChIKey of 4-[bis(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid?
The InChIKey is HGSQUOOPTJJCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S2/c16-13(5-6-14(17)18)15(9-11-3-1-7-19-11)10-12-4-2-8-20-12/h1-4,7-8H,5-6,9-10H2,(H,17,18).
What are the key properties of 4-[bis(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid?
4-[bis(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid has a molecular weight of 309.41 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 574469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).