N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

C13H19N3O3S — CID 96577638

IUPACN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)N[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C13H19N3O3S/c1-9-12(10(2)16(3)15-9)4-5-13(17)14-11-6-7-20(18,19)8-11/h6-7,11H,4-5,8H2,1-3H3,(H,14,17)/t11-/m0/s1
InChIKeyFMDGXMHSBYHUKE-NSHDSACASA-N
MW297.38 g/mol
LogP0.40
Rot. Bonds4

About N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 96577638) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID96577638
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)N[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C13H19N3O3S/c1-9-12(10(2)16(3)15-9)4-5-13(17)14-11-6-7-20(18,19)8-11/h6-7,11H,4-5,8H2,1-3H3,(H,14,17)/t11-/m0/s1
InChIKeyFMDGXMHSBYHUKE-NSHDSACASA-N
XLogP0.40
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-(2-methylpropoxy)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 96577638) is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1CCC(=O)N[C@H]1C=CS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is FMDGXMHSBYHUKE-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-9-12(10(2)16(3)15-9)4-5-13(17)14-11-6-7-20(18,19)8-11/h6-7,11H,4-5,8H2,1-3H3,(H,14,17)/t11-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 297.38 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 96577638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).