2-(2-prop-2-enylsulfanylethylcarbamoylamino)-2-thiophen-2-ylacetic acid

C12H16N2O3S2 — CID 106430661

IUPAC2-(2-prop-2-enylsulfanylethylcarbamoylamino)-2-thiophen-2-ylacetic acid
SMILESC=CCSCCNC(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C12H16N2O3S2/c1-2-6-18-8-5-13-12(17)14-10(11(15)16)9-4-3-7-19-9/h2-4,7,10H,1,5-6,8H2,(H,15,16)(H2,13,14,17)
InChIKeyYQQTZZLTOOIOBE-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.09
Rot. Bonds8

About 2-(2-prop-2-enylsulfanylethylcarbamoylamino)-2-thiophen-2-ylacetic acid

2-(2-prop-2-enylsulfanylethylcarbamoylamino)-2-thiophen-2-ylacetic acid (PubChem CID 106430661) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 2-(2-prop-2-enylsulfanylethylcarbamoylamino)-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-(2-prop-2-enylsulfanylethylcarbamoylamino)-2-thiophen-2-ylacetic acid
PubChem CID106430661
Molecular FormulaC12H16N2O3S2
Molecular Weight300.41 g/mol
Exact Mass300.06
IUPAC Name2-(2-prop-2-enylsulfanylethylcarbamoylamino)-2-thiophen-2-ylacetic acid
SMILESC=CCSCCNC(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C12H16N2O3S2/c1-2-6-18-8-5-13-12(17)14-10(11(15)16)9-4-3-7-19-9/h2-4,7,10H,1,5-6,8H2,(H,15,16)(H2,13,14,17)
InChIKeyYQQTZZLTOOIOBE-UHFFFAOYSA-N
XLogP2.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 113278870
3-phenyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
CID 106430587
2-(2-pyridin-4-ylethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285271
2-(benzylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285112
2-(2-cyclohexylethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285275
4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid
CID 113363770
2-thiophen-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid
CID 115285553
2-[2-(3-methylbutoxy)ethylcarbamoylamino]-2-thiophen-2-ylacetic acid
CID 115285451
N-(2-prop-2-enylsulfanylethyl)-1-thiophen-2-ylethanamine
CID 115889063
2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285189
4-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)butanoic acid
CID 106430687
2-(cyclobutylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285212

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enylsulfanylethylcarbamoylamino)-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-(2-prop-2-enylsulfanylethylcarbamoylamino)-2-thiophen-2-ylacetic acid (CID 106430661) is 2-(2-prop-2-enylsulfanylethylcarbamoylamino)-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-(2-prop-2-enylsulfanylethylcarbamoylamino)-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-(2-prop-2-enylsulfanylethylcarbamoylamino)-2-thiophen-2-ylacetic acid is C=CCSCCNC(=O)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-(2-prop-2-enylsulfanylethylcarbamoylamino)-2-thiophen-2-ylacetic acid?
The InChIKey is YQQTZZLTOOIOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-2-6-18-8-5-13-12(17)14-10(11(15)16)9-4-3-7-19-9/h2-4,7,10H,1,5-6,8H2,(H,15,16)(H2,13,14,17).
What are the key properties of 2-(2-prop-2-enylsulfanylethylcarbamoylamino)-2-thiophen-2-ylacetic acid?
2-(2-prop-2-enylsulfanylethylcarbamoylamino)-2-thiophen-2-ylacetic acid has a molecular weight of 300.41 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enylsulfanylethylcarbamoylamino)-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 106430661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).