5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoic acid

C14H20N2O6S — CID 54569537

IUPAC5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoic acid
SMILESCCOC(=O)Nc1c(NC(=O)OC)csc1CCCCC(=O)O
InChIInChI=1S/C14H20N2O6S/c1-3-22-14(20)16-12-9(15-13(19)21-2)8-23-10(12)6-4-5-7-11(17)18/h8H,3-7H2,1-2H3,(H,15,19)(H,16,20)(H,17,18)
InChIKeyZWGQNTIXBYVFIR-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.29
Rot. Bonds8

About 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoic acid

5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoic acid (PubChem CID 54569537) has the molecular formula C14H20N2O6S and a molecular weight of 344.39 g/mol. Its IUPAC name is 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoic acid
PubChem CID54569537
Molecular FormulaC14H20N2O6S
Molecular Weight344.39 g/mol
Exact Mass344.10
IUPAC Name5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoic acid
SMILESCCOC(=O)Nc1c(NC(=O)OC)csc1CCCCC(=O)O
InChIInChI=1S/C14H20N2O6S/c1-3-22-14(20)16-12-9(15-13(19)21-2)8-23-10(12)6-4-5-7-11(17)18/h8H,3-7H2,1-2H3,(H,15,19)(H,16,20)(H,17,18)
InChIKeyZWGQNTIXBYVFIR-UHFFFAOYSA-N
XLogP3.29
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoic acid?
The IUPAC name of 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoic acid (CID 54569537) is 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoic acid.
What is the SMILES notation for 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoic acid?
The canonical SMILES for 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoic acid is CCOC(=O)Nc1c(NC(=O)OC)csc1CCCCC(=O)O.
What is the InChIKey of 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoic acid?
The InChIKey is ZWGQNTIXBYVFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6S/c1-3-22-14(20)16-12-9(15-13(19)21-2)8-23-10(12)6-4-5-7-11(17)18/h8H,3-7H2,1-2H3,(H,15,19)(H,16,20)(H,17,18).
What are the key properties of 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoic acid?
5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoic acid has a molecular weight of 344.39 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoic acid is sourced from PubChem (CID 54569537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).