N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-thiophen-2-ylbutanamide

C13H17NO4S2 — CID 43020376

IUPACN-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-thiophen-2-ylbutanamide
SMILESCC1(NC(=O)CCC(=O)c2cccs2)CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO4S2/c1-13(6-8-20(17,18)9-13)14-12(16)5-4-10(15)11-3-2-7-19-11/h2-3,7H,4-6,8-9H2,1H3,(H,14,16)
InChIKeyNKFTXZYCBQNMRA-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.40
Rot. Bonds5

About N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-thiophen-2-ylbutanamide

N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-thiophen-2-ylbutanamide (PubChem CID 43020376) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-thiophen-2-ylbutanamide
PubChem CID43020376
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC NameN-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-thiophen-2-ylbutanamide
SMILESCC1(NC(=O)CCC(=O)c2cccs2)CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO4S2/c1-13(6-8-20(17,18)9-13)14-12(16)5-4-10(15)11-3-2-7-19-11/h2-3,7H,4-6,8-9H2,1H3,(H,14,16)
InChIKeyNKFTXZYCBQNMRA-UHFFFAOYSA-N
XLogP1.40
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate
CID 16524117
N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-phenylbutanamide
CID 78789298
4-(4-iodophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxobutanamide
CID 42905537
3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 43697281
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648079
4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 166290015
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8868421
N-[1-(4-fluorophenyl)cyclopentyl]-4,7-dioxo-7-thiophen-2-ylheptanamide
CID 56502454
4-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzoic acid
CID 125153020
5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)pentanamide
CID 43697288
5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60940763
2-(3-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 25473740

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-thiophen-2-ylbutanamide?
The IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-thiophen-2-ylbutanamide (CID 43020376) is N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-thiophen-2-ylbutanamide is CC1(NC(=O)CCC(=O)c2cccs2)CCS(=O)(=O)C1.
What is the InChIKey of N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-thiophen-2-ylbutanamide?
The InChIKey is NKFTXZYCBQNMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S2/c1-13(6-8-20(17,18)9-13)14-12(16)5-4-10(15)11-3-2-7-19-11/h2-3,7H,4-6,8-9H2,1H3,(H,14,16).
What are the key properties of N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-thiophen-2-ylbutanamide?
N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-thiophen-2-ylbutanamide has a molecular weight of 315.42 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 43020376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).