N-(3,4-dimethylphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide

C16H19NO3S — CID 51400330

IUPACN-(3,4-dimethylphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide
SMILESCc1ccc(N(C(=O)C2CC2)[C@@H]2C=CS(=O)(=O)C2)cc1C
InChIInChI=1S/C16H19NO3S/c1-11-3-6-14(9-12(11)2)17(16(18)13-4-5-13)15-7-8-21(19,20)10-15/h3,6-9,13,15H,4-5,10H2,1-2H3/t15-/m1/s1
InChIKeyABXHDAWEABUKAB-OAHLLOKOSA-N
MW305.40 g/mol
LogP2.36
Rot. Bonds3

About N-(3,4-dimethylphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide

N-(3,4-dimethylphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide (PubChem CID 51400330) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide
PubChem CID51400330
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC NameN-(3,4-dimethylphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide
SMILESCc1ccc(N(C(=O)C2CC2)[C@@H]2C=CS(=O)(=O)C2)cc1C
InChIInChI=1S/C16H19NO3S/c1-11-3-6-14(9-12(11)2)17(16(18)13-4-5-13)15-7-8-21(19,20)10-15/h3,6-9,13,15H,4-5,10H2,1-2H3/t15-/m1/s1
InChIKeyABXHDAWEABUKAB-OAHLLOKOSA-N
XLogP2.36
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.36
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-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide (CID 51400330) is N-(3,4-dimethylphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide is Cc1ccc(N(C(=O)C2CC2)[C@@H]2C=CS(=O)(=O)C2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide?
The InChIKey is ABXHDAWEABUKAB-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-11-3-6-14(9-12(11)2)17(16(18)13-4-5-13)15-7-8-21(19,20)10-15/h3,6-9,13,15H,4-5,10H2,1-2H3/t15-/m1/s1.
What are the key properties of N-(3,4-dimethylphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide?
N-(3,4-dimethylphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide has a molecular weight of 305.40 g/mol, XLogP of 2.36, 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-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 51400330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).