methyl 4-methyl-2-(thiophene-2-carbonylamino)pentanoate

C12H17NO3S — CID 2916225

IUPACmethyl 4-methyl-2-(thiophene-2-carbonylamino)pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1cccs1
InChIInChI=1S/C12H17NO3S/c1-8(2)7-9(12(15)16-3)13-11(14)10-5-4-6-17-10/h4-6,8-9H,7H2,1-3H3,(H,13,14)
InChIKeySXHDIQGCQYGTOR-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.07
Rot. Bonds5

About methyl 4-methyl-2-(thiophene-2-carbonylamino)pentanoate

methyl 4-methyl-2-(thiophene-2-carbonylamino)pentanoate (PubChem CID 2916225) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is methyl 4-methyl-2-(thiophene-2-carbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(thiophene-2-carbonylamino)pentanoate
PubChem CID2916225
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Namemethyl 4-methyl-2-(thiophene-2-carbonylamino)pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1cccs1
InChIInChI=1S/C12H17NO3S/c1-8(2)7-9(12(15)16-3)13-11(14)10-5-4-6-17-10/h4-6,8-9H,7H2,1-3H3,(H,13,14)
InChIKeySXHDIQGCQYGTOR-UHFFFAOYSA-N
XLogP2.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-methyl-2-(thiophene-2-carbonylamino)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(thiophene-2-carbonylamino)pentanoate?
The IUPAC name of methyl 4-methyl-2-(thiophene-2-carbonylamino)pentanoate (CID 2916225) is methyl 4-methyl-2-(thiophene-2-carbonylamino)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(thiophene-2-carbonylamino)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(thiophene-2-carbonylamino)pentanoate is COC(=O)C(CC(C)C)NC(=O)c1cccs1.
What is the InChIKey of methyl 4-methyl-2-(thiophene-2-carbonylamino)pentanoate?
The InChIKey is SXHDIQGCQYGTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8(2)7-9(12(15)16-3)13-11(14)10-5-4-6-17-10/h4-6,8-9H,7H2,1-3H3,(H,13,14).
What are the key properties of methyl 4-methyl-2-(thiophene-2-carbonylamino)pentanoate?
methyl 4-methyl-2-(thiophene-2-carbonylamino)pentanoate has a molecular weight of 255.34 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(thiophene-2-carbonylamino)pentanoate is sourced from PubChem (CID 2916225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).