methyl 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoate

C15H22N2O6S — CID 54233049

IUPACmethyl 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoate
SMILESCCOC(=O)Nc1c(NC(=O)OC)csc1CCCCC(=O)OC
InChIInChI=1S/C15H22N2O6S/c1-4-23-15(20)17-13-10(16-14(19)22-3)9-24-11(13)7-5-6-8-12(18)21-2/h9H,4-8H2,1-3H3,(H,16,19)(H,17,20)
InChIKeyQKPMVSUBLCIJJT-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.38
Rot. Bonds8

About methyl 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoate

methyl 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoate (PubChem CID 54233049) has the molecular formula C15H22N2O6S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoate
PubChem CID54233049
Molecular FormulaC15H22N2O6S
Molecular Weight358.42 g/mol
Exact Mass358.12
IUPAC Namemethyl 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoate
SMILESCCOC(=O)Nc1c(NC(=O)OC)csc1CCCCC(=O)OC
InChIInChI=1S/C15H22N2O6S/c1-4-23-15(20)17-13-10(16-14(19)22-3)9-24-11(13)7-5-6-8-12(18)21-2/h9H,4-8H2,1-3H3,(H,16,19)(H,17,20)
InChIKeyQKPMVSUBLCIJJT-UHFFFAOYSA-N
XLogP3.38
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]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 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoate?
The IUPAC name of methyl 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoate (CID 54233049) is methyl 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoate?
The canonical SMILES for methyl 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoate is CCOC(=O)Nc1c(NC(=O)OC)csc1CCCCC(=O)OC.
What is the InChIKey of methyl 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoate?
The InChIKey is QKPMVSUBLCIJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O6S/c1-4-23-15(20)17-13-10(16-14(19)22-3)9-24-11(13)7-5-6-8-12(18)21-2/h9H,4-8H2,1-3H3,(H,16,19)(H,17,20).
What are the key properties of methyl 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoate?
methyl 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoate has a molecular weight of 358.42 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoate is sourced from PubChem (CID 54233049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).