2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide

C15H17N3O3S — CID 99983930

IUPAC2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide
SMILESCc1nc2ccc(CNC(=O)C[C@@H]3C=CS(=O)(=O)C3)cc2[nH]1
InChIInChI=1S/C15H17N3O3S/c1-10-17-13-3-2-11(6-14(13)18-10)8-16-15(19)7-12-4-5-22(20,21)9-12/h2-6,12H,7-9H2,1H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyHBZURDDEXJYKGZ-LBPRGKRZSA-N
MW319.39 g/mol
LogP1.44
Rot. Bonds4

About 2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide

2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide (PubChem CID 99983930) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide
PubChem CID99983930
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide
SMILESCc1nc2ccc(CNC(=O)C[C@@H]3C=CS(=O)(=O)C3)cc2[nH]1
InChIInChI=1S/C15H17N3O3S/c1-10-17-13-3-2-11(6-14(13)18-10)8-16-15(19)7-12-4-5-22(20,21)9-12/h2-6,12H,7-9H2,1H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyHBZURDDEXJYKGZ-LBPRGKRZSA-N
XLogP1.44
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide
CID 115139875
(2-methyl-3H-benzimidazol-5-yl)methylcarbamic acid
CID 115170893
2-(4-chlorophenyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide
CID 110785613
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]propanamide
CID 91830339
3-(4-fluorophenyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]propanamide
CID 110785648
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 74246041
1-(hydroxymethyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]cyclopropane-1-carboxamide
CID 115182270
1-cyclohexyl-3-[(2-methyl-3H-benzimidazol-5-yl)methyl]urea
CID 110775448
4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butan-2-one
CID 115235708
N-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 167746405
N',N'-dimethyl-2-(2-methyl-3H-benzimidazol-5-yl)acetohydrazide
CID 116847491
N-[[1-(aminomethyl)cyclopropyl]methyl]-1-(2-methyl-3H-benzimidazol-5-yl)methanamine
CID 115244142

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide?
The IUPAC name of 2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide (CID 99983930) is 2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide.
What is the SMILES notation for 2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide?
The canonical SMILES for 2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide is Cc1nc2ccc(CNC(=O)C[C@@H]3C=CS(=O)(=O)C3)cc2[nH]1.
What is the InChIKey of 2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide?
The InChIKey is HBZURDDEXJYKGZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-10-17-13-3-2-11(6-14(13)18-10)8-16-15(19)7-12-4-5-22(20,21)9-12/h2-6,12H,7-9H2,1H3,(H,16,19)(H,17,18)/t12-/m0/s1.
What are the key properties of 2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide?
2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide has a molecular weight of 319.39 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide is sourced from PubChem (CID 99983930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).