3-(cyclopropylmethoxy)-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile

C18H17N3O3S — CID 25190917

IUPAC3-(cyclopropylmethoxy)-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile
SMILESCOc1cc2ncn(-c3cc(OCC4CC4)c(C#N)s3)c2cc1OC
InChIInChI=1S/C18H17N3O3S/c1-22-14-5-12-13(6-15(14)23-2)21(10-20-12)18-7-16(17(8-19)25-18)24-9-11-3-4-11/h5-7,10-11H,3-4,9H2,1-2H3
InChIKeyXSCDXYWTPGIAGS-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.76
Rot. Bonds6

About 3-(cyclopropylmethoxy)-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile

3-(cyclopropylmethoxy)-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile (PubChem CID 25190917) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile
PubChem CID25190917
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name3-(cyclopropylmethoxy)-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile
SMILESCOc1cc2ncn(-c3cc(OCC4CC4)c(C#N)s3)c2cc1OC
InChIInChI=1S/C18H17N3O3S/c1-22-14-5-12-13(6-15(14)23-2)21(10-20-12)18-7-16(17(8-19)25-18)24-9-11-3-4-11/h5-7,10-11H,3-4,9H2,1-2H3
InChIKeyXSCDXYWTPGIAGS-UHFFFAOYSA-N
XLogP3.76
TPSA69.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile?
The IUPAC name of 3-(cyclopropylmethoxy)-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile (CID 25190917) is 3-(cyclopropylmethoxy)-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 3-(cyclopropylmethoxy)-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile?
The canonical SMILES for 3-(cyclopropylmethoxy)-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile is COc1cc2ncn(-c3cc(OCC4CC4)c(C#N)s3)c2cc1OC.
What is the InChIKey of 3-(cyclopropylmethoxy)-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile?
The InChIKey is XSCDXYWTPGIAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-22-14-5-12-13(6-15(14)23-2)21(10-20-12)18-7-16(17(8-19)25-18)24-9-11-3-4-11/h5-7,10-11H,3-4,9H2,1-2H3.
What are the key properties of 3-(cyclopropylmethoxy)-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile?
3-(cyclopropylmethoxy)-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile has a molecular weight of 355.42 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 25190917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).