ethyl 2-methyl-4-phenacylthieno[3,2-b]pyrrole-5-carboxylate

C18H17NO3S — CID 1438939

IUPACethyl 2-methyl-4-phenacylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sc(C)cc2n1CC(=O)c1ccccc1
InChIInChI=1S/C18H17NO3S/c1-3-22-18(21)15-10-17-14(9-12(2)23-17)19(15)11-16(20)13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3
InChIKeyAFOXOANUCHWPTP-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.07
Rot. Bonds5

About ethyl 2-methyl-4-phenacylthieno[3,2-b]pyrrole-5-carboxylate

ethyl 2-methyl-4-phenacylthieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 1438939) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is ethyl 2-methyl-4-phenacylthieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-phenacylthieno[3,2-b]pyrrole-5-carboxylate
PubChem CID1438939
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Nameethyl 2-methyl-4-phenacylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sc(C)cc2n1CC(=O)c1ccccc1
InChIInChI=1S/C18H17NO3S/c1-3-22-18(21)15-10-17-14(9-12(2)23-17)19(15)11-16(20)13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3
InChIKeyAFOXOANUCHWPTP-UHFFFAOYSA-N
XLogP4.07
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
CID 1438980
ethyl 4-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
CID 1438948
4-benzyl-N-ethyl-2-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 46039431
ethyl 4-[2-(dimethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
CID 1438924
methyl 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[3,2-b]pyrrole-5-carboxylate
CID 20885701
CID 44819660
CID 44819660
CID 158970570
CID 158970570
ethyl 2-[(Z)-[amino(phenyl)methylidene]amino]-5-methylthiophene-3-carboxylate
CID 91673209
methyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
CID 20883323
2-methyl-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid
CID 46038790
ethyl (3R)-1-(4-benzyl-2-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxylate
CID 93327512
ethyl 1-phenacyl-5-phenylpyrazole-3-carboxylate
CID 50905140

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-phenacylthieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 2-methyl-4-phenacylthieno[3,2-b]pyrrole-5-carboxylate (CID 1438939) is ethyl 2-methyl-4-phenacylthieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-phenacylthieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-phenacylthieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2sc(C)cc2n1CC(=O)c1ccccc1.
What is the InChIKey of ethyl 2-methyl-4-phenacylthieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is AFOXOANUCHWPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-3-22-18(21)15-10-17-14(9-12(2)23-17)19(15)11-16(20)13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-phenacylthieno[3,2-b]pyrrole-5-carboxylate?
ethyl 2-methyl-4-phenacylthieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 327.41 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-phenacylthieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1438939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).