2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid

C12H18N2O3S — CID 113278870

IUPAC2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid
SMILESCCCCCNC(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C12H18N2O3S/c1-2-3-4-7-13-12(17)14-10(11(15)16)9-6-5-8-18-9/h5-6,8,10H,2-4,7H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyJQWMFKQXACFFLD-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.36
Rot. Bonds7

About 2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid

2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid (PubChem CID 113278870) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid
PubChem CID113278870
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid
SMILESCCCCCNC(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C12H18N2O3S/c1-2-3-4-7-13-12(17)14-10(11(15)16)9-6-5-8-18-9/h5-6,8,10H,2-4,7H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyJQWMFKQXACFFLD-UHFFFAOYSA-N
XLogP2.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(pentylcarbamoylamino)-2-phenylacetic acid
CID 61183256
2-(heptanoylamino)-2-thiophen-2-ylacetic acid
CID 115283757
2-(2-pyridin-4-ylethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285271
2-(benzylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285112
2-[2-(3-methylbutoxy)ethylcarbamoylamino]-2-thiophen-2-ylacetic acid
CID 115285451
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 115285363
2-(2-cyclohexylethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285275
2-(2-prop-2-enylsulfanylethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 106430661
2-thiophen-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid
CID 115285553
2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285189
2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid
CID 54530029
2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285557

Frequently Asked Questions

What is the IUPAC name of 2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid (CID 113278870) is 2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid is CCCCCNC(=O)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid?
The InChIKey is JQWMFKQXACFFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-2-3-4-7-13-12(17)14-10(11(15)16)9-6-5-8-18-9/h5-6,8,10H,2-4,7H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid?
2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid has a molecular weight of 270.35 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 113278870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).