ethyl 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate

C21H23N3O5S — CID 646472

IUPACethyl 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sc(C)cc2n1CC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H23N3O5S/c1-3-28-21(27)16-12-18-15(11-14(2)30-18)24(16)13-19(25)22-6-8-23(9-7-22)20(26)17-5-4-10-29-17/h4-5,10-12H,3,6-9,13H2,1-2H3
InChIKeyPKKHHTSJTZBUJK-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.77
Rot. Bonds5

About ethyl 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate

ethyl 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 646472) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is ethyl 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
PubChem CID646472
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Nameethyl 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sc(C)cc2n1CC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H23N3O5S/c1-3-28-21(27)16-12-18-15(11-14(2)30-18)24(16)13-19(25)22-6-8-23(9-7-22)20(26)17-5-4-10-29-17/h4-5,10-12H,3,6-9,13H2,1-2H3
InChIKeyPKKHHTSJTZBUJK-UHFFFAOYSA-N
XLogP2.77
TPSA84.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate (CID 646472) is ethyl 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2sc(C)cc2n1CC(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of ethyl 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is PKKHHTSJTZBUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-3-28-21(27)16-12-18-15(11-14(2)30-18)24(16)13-19(25)22-6-8-23(9-7-22)20(26)17-5-4-10-29-17/h4-5,10-12H,3,6-9,13H2,1-2H3.
What are the key properties of ethyl 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 646472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).