2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide

C14H17N3O3S2 — CID 7374604

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)CSc1nc2ccccc2[nH]1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17N3O3S2/c1-17(10-6-7-22(19,20)9-10)13(18)8-21-14-15-11-4-2-3-5-12(11)16-14/h2-5,10H,6-9H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyXDKGQVJEUVCKCY-JTQLQIEISA-N
MW339.44 g/mol
LogP1.30
Rot. Bonds4

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide (PubChem CID 7374604) has the molecular formula C14H17N3O3S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
PubChem CID7374604
Molecular FormulaC14H17N3O3S2
Molecular Weight339.44 g/mol
Exact Mass339.07
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)CSc1nc2ccccc2[nH]1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17N3O3S2/c1-17(10-6-7-22(19,20)9-10)13(18)8-21-14-15-11-4-2-3-5-12(11)16-14/h2-5,10H,6-9H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyXDKGQVJEUVCKCY-JTQLQIEISA-N
XLogP1.30
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7374599
2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40565640
2-(1H-benzimidazol-2-ylsulfanyl)-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 40656471
2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 42886301
N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 7247491
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7908436
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 4268429
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7923577
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329760
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41082668
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41082670
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329761

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide (CID 7374604) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide is CN(C(=O)CSc1nc2ccccc2[nH]1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The InChIKey is XDKGQVJEUVCKCY-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17N3O3S2/c1-17(10-6-7-22(19,20)9-10)13(18)8-21-14-15-11-4-2-3-5-12(11)16-14/h2-5,10H,6-9H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide has a molecular weight of 339.44 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide is sourced from PubChem (CID 7374604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).