N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)cyclopentanecarboxamide

C18H23NO3S — CID 3244561

IUPACN-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)cyclopentanecarboxamide
SMILESCc1ccc(N(C(=O)C2CCCC2)C2C=CS(=O)(=O)C2)cc1C
InChIInChI=1S/C18H23NO3S/c1-13-7-8-16(11-14(13)2)19(17-9-10-23(21,22)12-17)18(20)15-5-3-4-6-15/h7-11,15,17H,3-6,12H2,1-2H3
InChIKeyDBVLHPLRTSLVEE-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.14
Rot. Bonds3

About N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)cyclopentanecarboxamide

N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)cyclopentanecarboxamide (PubChem CID 3244561) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)cyclopentanecarboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)cyclopentanecarboxamide
PubChem CID3244561
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC NameN-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)cyclopentanecarboxamide
SMILESCc1ccc(N(C(=O)C2CCCC2)C2C=CS(=O)(=O)C2)cc1C
InChIInChI=1S/C18H23NO3S/c1-13-7-8-16(11-14(13)2)19(17-9-10-23(21,22)12-17)18(20)15-5-3-4-6-15/h7-11,15,17H,3-6,12H2,1-2H3
InChIKeyDBVLHPLRTSLVEE-UHFFFAOYSA-N
XLogP3.14
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)cyclopentanecarboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)cyclopentanecarboxamide (CID 3244561) is N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)cyclopentanecarboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)cyclopentanecarboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)cyclopentanecarboxamide is Cc1ccc(N(C(=O)C2CCCC2)C2C=CS(=O)(=O)C2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)cyclopentanecarboxamide?
The InChIKey is DBVLHPLRTSLVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-13-7-8-16(11-14(13)2)19(17-9-10-23(21,22)12-17)18(20)15-5-3-4-6-15/h7-11,15,17H,3-6,12H2,1-2H3.
What are the key properties of N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)cyclopentanecarboxamide?
N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)cyclopentanecarboxamide has a molecular weight of 333.45 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)cyclopentanecarboxamide is sourced from PubChem (CID 3244561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).