4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid

C15H20N2O3S — CID 79192276

IUPAC4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCc1ccc(CC(C)NC(=O)NC2C=CC(C(=O)O)C2)s1
InChIInChI=1S/C15H20N2O3S/c1-9(7-13-6-3-10(2)21-13)16-15(20)17-12-5-4-11(8-12)14(18)19/h3-6,9,11-12H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyMPUPTUUSSCBCPC-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.32
Rot. Bonds5

About 4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid

4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79192276) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79192276
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCc1ccc(CC(C)NC(=O)NC2C=CC(C(=O)O)C2)s1
InChIInChI=1S/C15H20N2O3S/c1-9(7-13-6-3-10(2)21-13)16-15(20)17-12-5-4-11(8-12)14(18)19/h3-6,9,11-12H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyMPUPTUUSSCBCPC-UHFFFAOYSA-N
XLogP2.32
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid (CID 79192276) is 4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid is Cc1ccc(CC(C)NC(=O)NC2C=CC(C(=O)O)C2)s1.
What is the InChIKey of 4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is MPUPTUUSSCBCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-9(7-13-6-3-10(2)21-13)16-15(20)17-12-5-4-11(8-12)14(18)19/h3-6,9,11-12H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid?
4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79192276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).