2-[cyclopentyl-(5-nitrothiophene-2-carbonyl)amino]acetic acid

C12H14N2O5S — CID 60826019

IUPAC2-[cyclopentyl-(5-nitrothiophene-2-carbonyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1ccc([N+](=O)[O-])s1)C1CCCC1
InChIInChI=1S/C12H14N2O5S/c15-11(16)7-13(8-3-1-2-4-8)12(17)9-5-6-10(20-9)14(18)19/h5-6,8H,1-4,7H2,(H,15,16)
InChIKeyCVOWUKWRLOCQHF-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.13
Rot. Bonds5

About 2-[cyclopentyl-(5-nitrothiophene-2-carbonyl)amino]acetic acid

2-[cyclopentyl-(5-nitrothiophene-2-carbonyl)amino]acetic acid (PubChem CID 60826019) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-[cyclopentyl-(5-nitrothiophene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopentyl-(5-nitrothiophene-2-carbonyl)amino]acetic acid
PubChem CID60826019
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name2-[cyclopentyl-(5-nitrothiophene-2-carbonyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1ccc([N+](=O)[O-])s1)C1CCCC1
InChIInChI=1S/C12H14N2O5S/c15-11(16)7-13(8-3-1-2-4-8)12(17)9-5-6-10(20-9)14(18)19/h5-6,8H,1-4,7H2,(H,15,16)
InChIKeyCVOWUKWRLOCQHF-UHFFFAOYSA-N
XLogP2.13
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl-(5-nitrothiophene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[cyclopentyl-(5-nitrothiophene-2-carbonyl)amino]acetic acid (CID 60826019) is 2-[cyclopentyl-(5-nitrothiophene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopentyl-(5-nitrothiophene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[cyclopentyl-(5-nitrothiophene-2-carbonyl)amino]acetic acid is O=C(O)CN(C(=O)c1ccc([N+](=O)[O-])s1)C1CCCC1.
What is the InChIKey of 2-[cyclopentyl-(5-nitrothiophene-2-carbonyl)amino]acetic acid?
The InChIKey is CVOWUKWRLOCQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c15-11(16)7-13(8-3-1-2-4-8)12(17)9-5-6-10(20-9)14(18)19/h5-6,8H,1-4,7H2,(H,15,16).
What are the key properties of 2-[cyclopentyl-(5-nitrothiophene-2-carbonyl)amino]acetic acid?
2-[cyclopentyl-(5-nitrothiophene-2-carbonyl)amino]acetic acid has a molecular weight of 298.32 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentyl-(5-nitrothiophene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 60826019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).