5-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one

C13H11ClN2O2S — CID 103404288

IUPAC5-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1csc(C(O)c2ccc3[nH]c(=O)[nH]c3c2)c1Cl
InChIInChI=1S/C13H11ClN2O2S/c1-6-5-19-12(10(6)14)11(17)7-2-3-8-9(4-7)16-13(18)15-8/h2-5,11,17H,1H3,(H2,15,16,18)
InChIKeyUGLXAHBEWNXWRI-UHFFFAOYSA-N
MW294.76 g/mol
LogP2.96
Rot. Bonds2

About 5-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one

5-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 103404288) has the molecular formula C13H11ClN2O2S and a molecular weight of 294.76 g/mol. Its IUPAC name is 5-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID103404288
Molecular FormulaC13H11ClN2O2S
Molecular Weight294.76 g/mol
Exact Mass294.02
IUPAC Name5-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1csc(C(O)c2ccc3[nH]c(=O)[nH]c3c2)c1Cl
InChIInChI=1S/C13H11ClN2O2S/c1-6-5-19-12(10(6)14)11(17)7-2-3-8-9(4-7)16-13(18)15-8/h2-5,11,17H,1H3,(H2,15,16,18)
InChIKeyUGLXAHBEWNXWRI-UHFFFAOYSA-N
XLogP2.96
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-chloro-4-methylthiophen-2-yl)-(methylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 103400685
5-[(3-chloro-4-methylthiophen-2-yl)-(ethylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 103400805
5-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one
CID 61086954
5-(3-chloro-4-methylthiophene-2-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 103400340
5-[(2-bromo-3-methylphenyl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one
CID 107983320
5-[hydroxy-(4-iodophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61088445
(3-chloro-4-methylthiophen-2-yl)-(3,5-dimethoxyphenyl)methanol
CID 103408157
6-[hydroxy-(4-methylthiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 79808428
5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one
CID 61083756
5-[(4-chlorophenyl)-hydroxymethyl]-6-methyl-1,3-dihydrobenzimidazol-2-one
CID 82174436
(3-chloro-4-methylthiophen-2-yl)-[4-(2-methylbutan-2-yl)phenyl]methanol
CID 103404428
(3-chloro-4-methylthiophen-2-yl)-(3-cyclobutylphenyl)methanol
CID 103408312

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one (CID 103404288) is 5-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one is Cc1csc(C(O)c2ccc3[nH]c(=O)[nH]c3c2)c1Cl.
What is the InChIKey of 5-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is UGLXAHBEWNXWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S/c1-6-5-19-12(10(6)14)11(17)7-2-3-8-9(4-7)16-13(18)15-8/h2-5,11,17H,1H3,(H2,15,16,18).
What are the key properties of 5-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one?
5-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 294.76 g/mol, XLogP of 2.96, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 103404288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).