[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate

C19H24N2O4S — CID 30406194

IUPAC[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate
SMILESCCn1c(C)cc(C(=O)COC(=O)CCCNC(=O)c2ccsc2)c1C
InChIInChI=1S/C19H24N2O4S/c1-4-21-13(2)10-16(14(21)3)17(22)11-25-18(23)6-5-8-20-19(24)15-7-9-26-12-15/h7,9-10,12H,4-6,8,11H2,1-3H3,(H,20,24)
InChIKeyTXZMXXAQUUACCB-UHFFFAOYSA-N
MW376.48 g/mol
LogP3.12
Rot. Bonds9

About [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate (PubChem CID 30406194) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate.

Molecular Properties

Compound Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate
PubChem CID30406194
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate
SMILESCCn1c(C)cc(C(=O)COC(=O)CCCNC(=O)c2ccsc2)c1C
InChIInChI=1S/C19H24N2O4S/c1-4-21-13(2)10-16(14(21)3)17(22)11-25-18(23)6-5-8-20-19(24)15-7-9-26-12-15/h7,9-10,12H,4-6,8,11H2,1-3H3,(H,20,24)
InChIKeyTXZMXXAQUUACCB-UHFFFAOYSA-N
XLogP3.12
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827031
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 42973095
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(carbamoylamino)propanoate
CID 8642152
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
CID 55998600
N-(3-aminopropyl)-1-ethyl-2,5-dimethylpyrrole-3-carboxamide
CID 119407091
(2,4-difluorophenyl)methyl 4-(thiophene-3-carbonylamino)butanoate
CID 166217693
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569933
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-(thiophene-3-carbonylamino)butanoate
CID 55541537
2-methoxyethyl 3-(thiophene-3-carbonylamino)propanoate
CID 86913899
[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate
CID 36644566
(3-fluoro-4-methoxyphenyl)methyl 4-(thiophene-3-carbonylamino)butanoate
CID 55375350
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
CID 8656667

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate?
The IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate (CID 30406194) is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate.
What is the SMILES notation for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate?
The canonical SMILES for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate is CCn1c(C)cc(C(=O)COC(=O)CCCNC(=O)c2ccsc2)c1C.
What is the InChIKey of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate?
The InChIKey is TXZMXXAQUUACCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-4-21-13(2)10-16(14(21)3)17(22)11-25-18(23)6-5-8-20-19(24)15-7-9-26-12-15/h7,9-10,12H,4-6,8,11H2,1-3H3,(H,20,24).
What are the key properties of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate?
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate has a molecular weight of 376.48 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate is sourced from PubChem (CID 30406194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).