[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C21H28N2O5S — CID 2999467

IUPAC[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCOCC(C)n1c(C)cc(C(=O)COC(=O)c2c(NC(C)=O)sc(C)c2C)c1C
InChIInChI=1S/C21H28N2O5S/c1-11-8-17(14(4)23(11)12(2)9-27-7)18(25)10-28-21(26)19-13(3)15(5)29-20(19)22-16(6)24/h8,12H,9-10H2,1-7H3,(H,22,24)
InChIKeyAFCCVBSTSKZFDS-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.99
Rot. Bonds8

About [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2999467) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID2999467
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCOCC(C)n1c(C)cc(C(=O)COC(=O)c2c(NC(C)=O)sc(C)c2C)c1C
InChIInChI=1S/C21H28N2O5S/c1-11-8-17(14(4)23(11)12(2)9-27-7)18(25)10-28-21(26)19-13(3)15(5)29-20(19)22-16(6)24/h8,12H,9-10H2,1-7H3,(H,22,24)
InChIKeyAFCCVBSTSKZFDS-UHFFFAOYSA-N
XLogP3.99
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-methylthiophene-2-carboxylate
CID 2443422
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2998797
[2-[(3-Ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2680607
[2-[(3-Ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 2505216
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 2552695
[2-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate
CID 3524312
[2-[[5-(Dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776181
ethyl 2-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
CID 6147652
[2-[(3-Methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776253
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 16245676
[2-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 2436342
[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2541181

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 2999467) is [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is COCC(C)n1c(C)cc(C(=O)COC(=O)c2c(NC(C)=O)sc(C)c2C)c1C.
What is the InChIKey of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is AFCCVBSTSKZFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-11-8-17(14(4)23(11)12(2)9-27-7)18(25)10-28-21(26)19-13(3)15(5)29-20(19)22-16(6)24/h8,12H,9-10H2,1-7H3,(H,22,24).
What are the key properties of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2999467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).