2-[[5-(4-phenylpiperidin-1-yl)sulfonylthiophene-3-carbonyl]amino]acetic acid

C18H20N2O5S2 — CID 171357412

IUPAC2-[[5-(4-phenylpiperidin-1-yl)sulfonylthiophene-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1csc(S(=O)(=O)N2CCC(c3ccccc3)CC2)c1
InChIInChI=1S/C18H20N2O5S2/c21-16(22)11-19-18(23)15-10-17(26-12-15)27(24,25)20-8-6-14(7-9-20)13-4-2-1-3-5-13/h1-5,10,12,14H,6-9,11H2,(H,19,23)(H,21,22)
InChIKeyCACSJCXWVHJXIE-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.13
Rot. Bonds6

About 2-[[5-(4-phenylpiperidin-1-yl)sulfonylthiophene-3-carbonyl]amino]acetic acid

2-[[5-(4-phenylpiperidin-1-yl)sulfonylthiophene-3-carbonyl]amino]acetic acid (PubChem CID 171357412) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[[5-(4-phenylpiperidin-1-yl)sulfonylthiophene-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-phenylpiperidin-1-yl)sulfonylthiophene-3-carbonyl]amino]acetic acid
PubChem CID171357412
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Name2-[[5-(4-phenylpiperidin-1-yl)sulfonylthiophene-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1csc(S(=O)(=O)N2CCC(c3ccccc3)CC2)c1
InChIInChI=1S/C18H20N2O5S2/c21-16(22)11-19-18(23)15-10-17(26-12-15)27(24,25)20-8-6-14(7-9-20)13-4-2-1-3-5-13/h1-5,10,12,14H,6-9,11H2,(H,19,23)(H,21,22)
InChIKeyCACSJCXWVHJXIE-UHFFFAOYSA-N
XLogP2.13
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-phenylpiperidin-1-yl)sulfonylthiophene-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-(4-phenylpiperidin-1-yl)sulfonylthiophene-3-carbonyl]amino]acetic acid (CID 171357412) is 2-[[5-(4-phenylpiperidin-1-yl)sulfonylthiophene-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-(4-phenylpiperidin-1-yl)sulfonylthiophene-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-(4-phenylpiperidin-1-yl)sulfonylthiophene-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1csc(S(=O)(=O)N2CCC(c3ccccc3)CC2)c1.
What is the InChIKey of 2-[[5-(4-phenylpiperidin-1-yl)sulfonylthiophene-3-carbonyl]amino]acetic acid?
The InChIKey is CACSJCXWVHJXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c21-16(22)11-19-18(23)15-10-17(26-12-15)27(24,25)20-8-6-14(7-9-20)13-4-2-1-3-5-13/h1-5,10,12,14H,6-9,11H2,(H,19,23)(H,21,22).
What are the key properties of 2-[[5-(4-phenylpiperidin-1-yl)sulfonylthiophene-3-carbonyl]amino]acetic acid?
2-[[5-(4-phenylpiperidin-1-yl)sulfonylthiophene-3-carbonyl]amino]acetic acid has a molecular weight of 408.50 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-phenylpiperidin-1-yl)sulfonylthiophene-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 171357412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).