butyl 3-(thiophene-2-carbonylamino)propanoate

C12H17NO3S — CID 91704806

IUPACbutyl 3-(thiophene-2-carbonylamino)propanoate
SMILESCCCCOC(=O)CCNC(=O)c1cccs1
InChIInChI=1S/C12H17NO3S/c1-2-3-8-16-11(14)6-7-13-12(15)10-5-4-9-17-10/h4-5,9H,2-3,6-8H2,1H3,(H,13,15)
InChIKeyUIDZMYUGPOKBEQ-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.21
Rot. Bonds7

About butyl 3-(thiophene-2-carbonylamino)propanoate

butyl 3-(thiophene-2-carbonylamino)propanoate (PubChem CID 91704806) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is butyl 3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Namebutyl 3-(thiophene-2-carbonylamino)propanoate
PubChem CID91704806
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Namebutyl 3-(thiophene-2-carbonylamino)propanoate
SMILESCCCCOC(=O)CCNC(=O)c1cccs1
InChIInChI=1S/C12H17NO3S/c1-2-3-8-16-11(14)6-7-13-12(15)10-5-4-9-17-10/h4-5,9H,2-3,6-8H2,1H3,(H,13,15)
InChIKeyUIDZMYUGPOKBEQ-UHFFFAOYSA-N
XLogP2.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(thiophene-2-carbonylamino)propyl 2-(4-ethoxyphenoxy)acetate
CID 84559948
3-(thiophene-2-carbonylamino)propyl acetate
CID 84560045
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
2-(2-chlorophenoxy)ethyl 3-(thiophene-2-carbonylamino)propanoate
CID 31741424
N-(3-amino-3-oxopropyl)thiophene-2-carboxamide
CID 43236649
3-(thiophene-2-carbonylamino)propyl 3-(3,4-dimethoxyphenyl)propanoate
CID 84559141
butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 156853729
N-[2-(2-aminoethoxy)ethyl]thiophene-2-carboxamide
CID 82354226
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(thiophene-2-carbonylamino)propanoate
CID 43027083
[(E)-3-phenylprop-2-enyl] 3-(thiophene-2-carbonylamino)propanoate
CID 43027103
N-(2-aminoethyl)thiophene-2-carboxamide
CID 4649097
methyl 2-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]acetate
CID 61383225

Frequently Asked Questions

What is the IUPAC name of butyl 3-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of butyl 3-(thiophene-2-carbonylamino)propanoate (CID 91704806) is butyl 3-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for butyl 3-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for butyl 3-(thiophene-2-carbonylamino)propanoate is CCCCOC(=O)CCNC(=O)c1cccs1.
What is the InChIKey of butyl 3-(thiophene-2-carbonylamino)propanoate?
The InChIKey is UIDZMYUGPOKBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-2-3-8-16-11(14)6-7-13-12(15)10-5-4-9-17-10/h4-5,9H,2-3,6-8H2,1H3,(H,13,15).
What are the key properties of butyl 3-(thiophene-2-carbonylamino)propanoate?
butyl 3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 255.34 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 91704806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).