1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone

C17H18N2OS3 — CID 2086090

IUPAC1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
SMILESCc1csc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)n1
InChIInChI=1S/C17H18N2OS3/c1-11-9-22-17(18-11)23-10-16(20)15-7-12(2)19(13(15)3)8-14-5-4-6-21-14/h4-7,9H,8,10H2,1-3H3
InChIKeyZZCFEKCNAKAUQE-UHFFFAOYSA-N
MW362.55 g/mol
LogP4.95
Rot. Bonds6

About 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone

1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone (PubChem CID 2086090) has the molecular formula C17H18N2OS3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
PubChem CID2086090
Molecular FormulaC17H18N2OS3
Molecular Weight362.55 g/mol
Exact Mass362.06
IUPAC Name1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
SMILESCc1csc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)n1
InChIInChI=1S/C17H18N2OS3/c1-11-9-22-17(18-11)23-10-16(20)15-7-12(2)19(13(15)3)8-14-5-4-6-21-14/h4-7,9H,8,10H2,1-3H3
InChIKeyZZCFEKCNAKAUQE-UHFFFAOYSA-N
XLogP4.95
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.55
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone 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 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone (CID 2086090) is 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone is Cc1csc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)n1.
What is the InChIKey of 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
The InChIKey is ZZCFEKCNAKAUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS3/c1-11-9-22-17(18-11)23-10-16(20)15-7-12(2)19(13(15)3)8-14-5-4-6-21-14/h4-7,9H,8,10H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone has a molecular weight of 362.55 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2086090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).