[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate

C20H19NO4S — CID 5106552

IUPAC[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
SMILESCc1cc(C(=O)COC(=O)C=Cc2ccco2)c(C)n1Cc1cccs1
InChIInChI=1S/C20H19NO4S/c1-14-11-18(15(2)21(14)12-17-6-4-10-26-17)19(22)13-25-20(23)8-7-16-5-3-9-24-16/h3-11H,12-13H2,1-2H3
InChIKeyMBCVDLOGOBZGRR-UHFFFAOYSA-N
MW369.44 g/mol
LogP4.25
Rot. Bonds7

About [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate

[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate (PubChem CID 5106552) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
PubChem CID5106552
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
SMILESCc1cc(C(=O)COC(=O)C=Cc2ccco2)c(C)n1Cc1cccs1
InChIInChI=1S/C20H19NO4S/c1-14-11-18(15(2)21(14)12-17-6-4-10-26-17)19(22)13-25-20(23)8-7-16-5-3-9-24-16/h3-11H,12-13H2,1-2H3
InChIKeyMBCVDLOGOBZGRR-UHFFFAOYSA-N
XLogP4.25
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate (CID 5106552) is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate is Cc1cc(C(=O)COC(=O)C=Cc2ccco2)c(C)n1Cc1cccs1.
What is the InChIKey of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate?
The InChIKey is MBCVDLOGOBZGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-14-11-18(15(2)21(14)12-17-6-4-10-26-17)19(22)13-25-20(23)8-7-16-5-3-9-24-16/h3-11H,12-13H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate?
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate has a molecular weight of 369.44 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 5106552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).