methyl 2-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-3H-benzimidazole-5-carboxylate

C16H16N2O3S — CID 71072917

IUPACmethyl 2-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(C(C)(C)O)s3)[nH]c2c1
InChIInChI=1S/C16H16N2O3S/c1-16(2,20)13-7-6-12(22-13)14-17-10-5-4-9(15(19)21-3)8-11(10)18-14/h4-8,20H,1-3H3,(H,17,18)
InChIKeyYQQUKMFUUANLNP-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.31
Rot. Bonds3

About methyl 2-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-3H-benzimidazole-5-carboxylate

methyl 2-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-3H-benzimidazole-5-carboxylate (PubChem CID 71072917) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 2-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-3H-benzimidazole-5-carboxylate
PubChem CID71072917
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Namemethyl 2-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(C(C)(C)O)s3)[nH]c2c1
InChIInChI=1S/C16H16N2O3S/c1-16(2,20)13-7-6-12(22-13)14-17-10-5-4-9(15(19)21-3)8-11(10)18-14/h4-8,20H,1-3H3,(H,17,18)
InChIKeyYQQUKMFUUANLNP-UHFFFAOYSA-N
XLogP3.31
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-3H-benzimidazole-5-carboxylate (CID 71072917) is methyl 2-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(-c3ccc(C(C)(C)O)s3)[nH]c2c1.
What is the InChIKey of methyl 2-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-3H-benzimidazole-5-carboxylate?
The InChIKey is YQQUKMFUUANLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-16(2,20)13-7-6-12(22-13)14-17-10-5-4-9(15(19)21-3)8-11(10)18-14/h4-8,20H,1-3H3,(H,17,18).
What are the key properties of methyl 2-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-3H-benzimidazole-5-carboxylate?
methyl 2-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-3H-benzimidazole-5-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 71072917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).