N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)cyclopropanecarboxamide

C15H17NO3S — CID 40505518

IUPACN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)cyclopropanecarboxamide
SMILESCc1ccc(N(C(=O)C2CC2)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C15H17NO3S/c1-11-2-6-13(7-3-11)16(15(17)12-4-5-12)14-8-9-20(18,19)10-14/h2-3,6-9,12,14H,4-5,10H2,1H3/t14-/m0/s1
InChIKeyIAWSTQONHAGIOV-AWEZNQCLSA-N
MW291.37 g/mol
LogP2.05
Rot. Bonds3

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

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)cyclopropanecarboxamide (PubChem CID 40505518) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)cyclopropanecarboxamide
PubChem CID40505518
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)cyclopropanecarboxamide
SMILESCc1ccc(N(C(=O)C2CC2)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C15H17NO3S/c1-11-2-6-13(7-3-11)16(15(17)12-4-5-12)14-8-9-20(18,19)10-14/h2-3,6-9,12,14H,4-5,10H2,1H3/t14-/m0/s1
InChIKeyIAWSTQONHAGIOV-AWEZNQCLSA-N
XLogP2.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)cyclopropanecarboxamide?
The IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)cyclopropanecarboxamide (CID 40505518) is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)cyclopropanecarboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)cyclopropanecarboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)cyclopropanecarboxamide is Cc1ccc(N(C(=O)C2CC2)[C@H]2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)cyclopropanecarboxamide?
The InChIKey is IAWSTQONHAGIOV-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-11-2-6-13(7-3-11)16(15(17)12-4-5-12)14-8-9-20(18,19)10-14/h2-3,6-9,12,14H,4-5,10H2,1H3/t14-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)cyclopropanecarboxamide?
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)cyclopropanecarboxamide has a molecular weight of 291.37 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)cyclopropanecarboxamide is sourced from PubChem (CID 40505518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).