5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-morpholin-4-ylethoxy)thiophene-2-carbonitrile

C20H22N4O4S — CID 11546115

IUPAC5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-morpholin-4-ylethoxy)thiophene-2-carbonitrile
SMILESCOc1cc2ncn(-c3cc(OCCN4CCOCC4)c(C#N)s3)c2cc1OC
InChIInChI=1S/C20H22N4O4S/c1-25-16-9-14-15(10-17(16)26-2)24(13-22-14)20-11-18(19(12-21)29-20)28-8-5-23-3-6-27-7-4-23/h9-11,13H,3-8H2,1-2H3
InChIKeySMNBJSTVVSVRCC-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.69
Rot. Bonds7

About 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-morpholin-4-ylethoxy)thiophene-2-carbonitrile

5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-morpholin-4-ylethoxy)thiophene-2-carbonitrile (PubChem CID 11546115) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-morpholin-4-ylethoxy)thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-morpholin-4-ylethoxy)thiophene-2-carbonitrile
PubChem CID11546115
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-morpholin-4-ylethoxy)thiophene-2-carbonitrile
SMILESCOc1cc2ncn(-c3cc(OCCN4CCOCC4)c(C#N)s3)c2cc1OC
InChIInChI=1S/C20H22N4O4S/c1-25-16-9-14-15(10-17(16)26-2)24(13-22-14)20-11-18(19(12-21)29-20)28-8-5-23-3-6-27-7-4-23/h9-11,13H,3-8H2,1-2H3
InChIKeySMNBJSTVVSVRCC-UHFFFAOYSA-N
XLogP2.69
TPSA81.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-morpholin-4-ylethoxy)thiophene-2-carbonitrile?
The IUPAC name of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-morpholin-4-ylethoxy)thiophene-2-carbonitrile (CID 11546115) is 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-morpholin-4-ylethoxy)thiophene-2-carbonitrile.
What is the SMILES notation for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-morpholin-4-ylethoxy)thiophene-2-carbonitrile?
The canonical SMILES for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-morpholin-4-ylethoxy)thiophene-2-carbonitrile is COc1cc2ncn(-c3cc(OCCN4CCOCC4)c(C#N)s3)c2cc1OC.
What is the InChIKey of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-morpholin-4-ylethoxy)thiophene-2-carbonitrile?
The InChIKey is SMNBJSTVVSVRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-25-16-9-14-15(10-17(16)26-2)24(13-22-14)20-11-18(19(12-21)29-20)28-8-5-23-3-6-27-7-4-23/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-morpholin-4-ylethoxy)thiophene-2-carbonitrile?
5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-morpholin-4-ylethoxy)thiophene-2-carbonitrile has a molecular weight of 414.49 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-morpholin-4-ylethoxy)thiophene-2-carbonitrile is sourced from PubChem (CID 11546115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).