5-[(octoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid

C17H24N2O7S — CID 70118432

IUPAC5-[(octoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid
SMILESCCCCCCCCOC(=O)NCc1cc(C(=O)O)c(NC(=O)C(=O)O)s1
InChIInChI=1S/C17H24N2O7S/c1-2-3-4-5-6-7-8-26-17(25)18-10-11-9-12(15(21)22)14(27-11)19-13(20)16(23)24/h9H,2-8,10H2,1H3,(H,18,25)(H,19,20)(H,21,22)(H,23,24)
InChIKeySEFHXOFVDZIEJP-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.06
Rot. Bonds11

About 5-[(octoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid

5-[(octoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid (PubChem CID 70118432) has the molecular formula C17H24N2O7S and a molecular weight of 400.45 g/mol. Its IUPAC name is 5-[(octoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[(octoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid
PubChem CID70118432
Molecular FormulaC17H24N2O7S
Molecular Weight400.45 g/mol
Exact Mass400.13
IUPAC Name5-[(octoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid
SMILESCCCCCCCCOC(=O)NCc1cc(C(=O)O)c(NC(=O)C(=O)O)s1
InChIInChI=1S/C17H24N2O7S/c1-2-3-4-5-6-7-8-26-17(25)18-10-11-9-12(15(21)22)14(27-11)19-13(20)16(23)24/h9H,2-8,10H2,1H3,(H,18,25)(H,19,20)(H,21,22)(H,23,24)
InChIKeySEFHXOFVDZIEJP-UHFFFAOYSA-N
XLogP3.06
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(octoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid?
The IUPAC name of 5-[(octoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid (CID 70118432) is 5-[(octoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[(octoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid?
The canonical SMILES for 5-[(octoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid is CCCCCCCCOC(=O)NCc1cc(C(=O)O)c(NC(=O)C(=O)O)s1.
What is the InChIKey of 5-[(octoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid?
The InChIKey is SEFHXOFVDZIEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O7S/c1-2-3-4-5-6-7-8-26-17(25)18-10-11-9-12(15(21)22)14(27-11)19-13(20)16(23)24/h9H,2-8,10H2,1H3,(H,18,25)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 5-[(octoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid?
5-[(octoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid has a molecular weight of 400.45 g/mol, XLogP of 3.06, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(octoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 70118432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).