2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetamide

C14H17N3O2S2 — CID 19576003

IUPAC2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetamide
SMILESCC(C)CN1C(=O)/C(=C\c2cccs2)N=C1SCC(N)=O
InChIInChI=1S/C14H17N3O2S2/c1-9(2)7-17-13(19)11(6-10-4-3-5-20-10)16-14(17)21-8-12(15)18/h3-6,9H,7-8H2,1-2H3,(H2,15,18)/b11-6+
InChIKeyXEQZELJUSZRRPY-IZZDOVSWSA-N
MW323.44 g/mol
LogP2.16
Rot. Bonds5

About 2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetamide

2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetamide (PubChem CID 19576003) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound Name2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetamide
PubChem CID19576003
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetamide
SMILESCC(C)CN1C(=O)/C(=C\c2cccs2)N=C1SCC(N)=O
InChIInChI=1S/C14H17N3O2S2/c1-9(2)7-17-13(19)11(6-10-4-3-5-20-10)16-14(17)21-8-12(15)18/h3-6,9H,7-8H2,1-2H3,(H2,15,18)/b11-6+
InChIKeyXEQZELJUSZRRPY-IZZDOVSWSA-N
XLogP2.16
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(4-acetylpiperazin-1-yl)-5-(thiophen-2-ylmethylene)thiazol-4(5H)-one
CID 1586676
2-Methylsulfanyl imidazol-4-one, 8
CID 135932619
N-[(5E)-1-methyl-4-oxo-5-(thiophen-2-ylmethylidene)imidazol-2-yl]acetamide
CID 5716781
(4E)-2-methylsulfanyl-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
CID 135445605
N-[1-methyl-4-oxo-5-(thiophen-2-ylmethylidene)imidazol-2-yl]acetamide
CID 2826150
(5Z)-2-methylsulfanyl-3-(1-piperidylmethyl)-5-(2-thienylmethylene)imidazol-4-one
CID 5469489
(5Z)-3-prop-2-enyl-2-prop-2-enylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 5470559
(5Z)-2-[(E)-but-2-enyl]sulfanyl-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 5470565
(5Z)-2-(4-ethylpiperazin-1-yl)-5-(thiophen-2-ylmethylidene)-1,3-thiazol-4-one
CID 20111278
2-[Methyl({7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL})amino]-N-[2-(thiophen-2-YL)ethyl]acetamide
CID 20893161
2-[Methyl({5-oxo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL})amino]-N-[2-(thiophen-2-YL)ethyl]acetamide
CID 20893261
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 135413052

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetamide?
The IUPAC name of 2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetamide (CID 19576003) is 2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for 2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for 2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetamide is CC(C)CN1C(=O)/C(=C\c2cccs2)N=C1SCC(N)=O.
What is the InChIKey of 2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetamide?
The InChIKey is XEQZELJUSZRRPY-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-9(2)7-17-13(19)11(6-10-4-3-5-20-10)16-14(17)21-8-12(15)18/h3-6,9H,7-8H2,1-2H3,(H2,15,18)/b11-6+.
What are the key properties of 2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetamide?
2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetamide has a molecular weight of 323.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 19576003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).