5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid

C14H20N2O4S — CID 54313453

IUPAC5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)s2)CC1
InChIInChI=1S/C14H20N2O4S/c1-14(2,3)20-13(19)16-8-6-15(7-9-16)11-5-4-10(21-11)12(17)18/h4-5H,6-9H2,1-3H3,(H,17,18)
InChIKeySMMPTNZBLUJCKG-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.50
Rot. Bonds2

About 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid

5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid (PubChem CID 54313453) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid
PubChem CID54313453
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)s2)CC1
InChIInChI=1S/C14H20N2O4S/c1-14(2,3)20-13(19)16-8-6-15(7-9-16)11-5-4-10(21-11)12(17)18/h4-5H,6-9H2,1-3H3,(H,17,18)
InChIKeySMMPTNZBLUJCKG-UHFFFAOYSA-N
XLogP2.50
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid (CID 54313453) is 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)s2)CC1.
What is the InChIKey of 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid?
The InChIKey is SMMPTNZBLUJCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-14(2,3)20-13(19)16-8-6-15(7-9-16)11-5-4-10(21-11)12(17)18/h4-5H,6-9H2,1-3H3,(H,17,18).
What are the key properties of 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid?
5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 54313453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).