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

C19H17F2NOS2 — CID 7737090

IUPAC2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2ccc(F)c(F)c2)c(C)n1Cc1cccs1
InChIInChI=1S/C19H17F2NOS2/c1-12-8-16(13(2)22(12)10-15-4-3-7-24-15)19(23)11-25-14-5-6-17(20)18(21)9-14/h3-9H,10-11H2,1-2H3
InChIKeyYBUOWKFKFOJNET-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.47
Rot. Bonds6

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

2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone (PubChem CID 7737090) has the molecular formula C19H17F2NOS2 and a molecular weight of 377.48 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
PubChem CID7737090
Molecular FormulaC19H17F2NOS2
Molecular Weight377.48 g/mol
Exact Mass377.07
IUPAC Name2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2ccc(F)c(F)c2)c(C)n1Cc1cccs1
InChIInChI=1S/C19H17F2NOS2/c1-12-8-16(13(2)22(12)10-15-4-3-7-24-15)19(23)11-25-14-5-6-17(20)18(21)9-14/h3-9H,10-11H2,1-2H3
InChIKeyYBUOWKFKFOJNET-UHFFFAOYSA-N
XLogP5.47
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
CID 112783805
1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2515001
2-(2,4-difluorophenoxy)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
CID 39908072
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 78841518
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
CID 4797454
4-amino-3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one
CID 4881818
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
CID 2124626
1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 40862860
2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2998745
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7490880
1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 35794131
1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
CID 2574513

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone (CID 7737090) is 2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2ccc(F)c(F)c2)c(C)n1Cc1cccs1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone?
The InChIKey is YBUOWKFKFOJNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NOS2/c1-12-8-16(13(2)22(12)10-15-4-3-7-24-15)19(23)11-25-14-5-6-17(20)18(21)9-14/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone?
2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone has a molecular weight of 377.48 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 7737090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).