1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]ethanone

C22H26N2O4S2 — CID 4878362

IUPAC1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]ethanone
SMILESCc1cc(C(=O)CN(Cc2ccco2)C2CCS(=O)(=O)C2)c(C)n1Cc1cccs1
InChIInChI=1S/C22H26N2O4S2/c1-16-11-21(17(2)24(16)13-20-6-4-9-29-20)22(25)14-23(12-19-5-3-8-28-19)18-7-10-30(26,27)15-18/h3-6,8-9,11,18H,7,10,12-15H2,1-2H3
InChIKeyZMRVRXFLLKKZJM-UHFFFAOYSA-N
MW446.59 g/mol
LogP3.68
Rot. Bonds8

About 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]ethanone

1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]ethanone (PubChem CID 4878362) has the molecular formula C22H26N2O4S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]ethanone
PubChem CID4878362
Molecular FormulaC22H26N2O4S2
Molecular Weight446.59 g/mol
Exact Mass446.13
IUPAC Name1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]ethanone
SMILESCc1cc(C(=O)CN(Cc2ccco2)C2CCS(=O)(=O)C2)c(C)n1Cc1cccs1
InChIInChI=1S/C22H26N2O4S2/c1-16-11-21(17(2)24(16)13-20-6-4-9-29-20)22(25)14-23(12-19-5-3-8-28-19)18-7-10-30(26,27)15-18/h3-6,8-9,11,18H,7,10,12-15H2,1-2H3
InChIKeyZMRVRXFLLKKZJM-UHFFFAOYSA-N
XLogP3.68
TPSA72.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]ethanone (CID 4878362) is 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]ethanone is Cc1cc(C(=O)CN(Cc2ccco2)C2CCS(=O)(=O)C2)c(C)n1Cc1cccs1.
What is the InChIKey of 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]ethanone?
The InChIKey is ZMRVRXFLLKKZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S2/c1-16-11-21(17(2)24(16)13-20-6-4-9-29-20)22(25)14-23(12-19-5-3-8-28-19)18-7-10-30(26,27)15-18/h3-6,8-9,11,18H,7,10,12-15H2,1-2H3.
What are the key properties of 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]ethanone?
1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]ethanone has a molecular weight of 446.59 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]ethanone is sourced from PubChem (CID 4878362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).