ethyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]propanoyl]-1H-pyrrole-2-carboxylate

C18H22N2O4S — CID 42674496

IUPACethyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(C)C(=O)c2cccs2)c1C
InChIInChI=1S/C18H22N2O4S/c1-6-24-18(23)15-10(2)14(11(3)19-15)16(21)12(4)20(5)17(22)13-8-7-9-25-13/h7-9,12,19H,6H2,1-5H3
InChIKeyBOHBGSPQMBUOGA-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.21
Rot. Bonds6

About ethyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]propanoyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]propanoyl]-1H-pyrrole-2-carboxylate (PubChem CID 42674496) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]propanoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
PubChem CID42674496
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Nameethyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(C)C(=O)c2cccs2)c1C
InChIInChI=1S/C18H22N2O4S/c1-6-24-18(23)15-10(2)14(11(3)19-15)16(21)12(4)20(5)17(22)13-8-7-9-25-13/h7-9,12,19H,6H2,1-5H3
InChIKeyBOHBGSPQMBUOGA-UHFFFAOYSA-N
XLogP3.21
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3,5-dimethyl-4-[2-[pyridin-4-ylmethyl(thiophene-2-carbonyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 42822633
ethyl 4-[2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822517
ethyl 3,5-dimethyl-4-[2-[propan-2-yl(thiophene-2-carbonyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671107
methyl 4-[(2R)-2-[cyclopropylmethyl(thiophene-2-carbonyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141698
ethyl 4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671088
ethyl 4-[2-[cyclobutanecarbonyl(methyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674495
methyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42672971
ethyl 4-[2-[acetyl(propyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674423
ethyl 3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate
CID 9211587
ethyl 4-[[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091567
ethyl 4-[2-[(4-fluorobenzoyl)-(2-methylpropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674390
ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141230

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]propanoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]propanoyl]-1H-pyrrole-2-carboxylate (CID 42674496) is ethyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]propanoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]propanoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]propanoyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(C)C(=O)c2cccs2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]propanoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is BOHBGSPQMBUOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-6-24-18(23)15-10(2)14(11(3)19-15)16(21)12(4)20(5)17(22)13-8-7-9-25-13/h7-9,12,19H,6H2,1-5H3.
What are the key properties of ethyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]propanoyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]propanoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]propanoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42674496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).