N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide

C14H17N3O3S2 — CID 7838123

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
SMILESCn1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nc2ccccc21
InChIInChI=1S/C14H17N3O3S2/c1-17-12-5-3-2-4-11(12)16-14(17)21-8-13(18)15-10-6-7-22(19,20)9-10/h2-5,10H,6-9H2,1H3,(H,15,18)/t10-/m1/s1
InChIKeyQEDBXXMPZYYLCV-SNVBAGLBSA-N
MW339.44 g/mol
LogP0.97
Rot. Bonds4

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 7838123) has the molecular formula C14H17N3O3S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID7838123
Molecular FormulaC14H17N3O3S2
Molecular Weight339.44 g/mol
Exact Mass339.07
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
SMILESCn1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nc2ccccc21
InChIInChI=1S/C14H17N3O3S2/c1-17-12-5-3-2-4-11(12)16-14(17)21-8-13(18)15-10-6-7-22(19,20)9-10/h2-5,10H,6-9H2,1H3,(H,15,18)/t10-/m1/s1
InChIKeyQEDBXXMPZYYLCV-SNVBAGLBSA-N
XLogP0.97
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40972087
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40575918
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 9360660
ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 27929688
N-[(3R)-1,1-dioxothiolan-3-yl]-2-quinolin-2-ylsulfanylacetamide
CID 40551032
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9376761
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41152972
6-[2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
CID 45353177
N-[(3S)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 6599172
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 7380638
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41152891
N-(1-methylbenzimidazol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 21226926

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide (CID 7838123) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide is Cn1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nc2ccccc21.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is QEDBXXMPZYYLCV-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17N3O3S2/c1-17-12-5-3-2-4-11(12)16-14(17)21-8-13(18)15-10-6-7-22(19,20)9-10/h2-5,10H,6-9H2,1H3,(H,15,18)/t10-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 339.44 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 7838123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).