4-[8-(1-benzothiophen-2-ylmethoxy)-7-methoxy-3-methyl-3-methylideneiodazolo[5,4-c]quinolin-1-yl]benzonitrile

C29H22IN3O2S — CID 159357765

IUPAC4-[8-(1-benzothiophen-2-ylmethoxy)-7-methoxy-3-methyl-3-methylideneiodazolo[5,4-c]quinolin-1-yl]benzonitrile
SMILESC=I1(C)N=C(c2ccc(C#N)cc2)c2c1cnc1cc(OC)c(OCc3cc4ccccc4s3)cc21
InChIInChI=1S/C29H22IN3O2S/c1-30(2)23-16-32-24-14-25(34-3)26(35-17-21-12-20-6-4-5-7-27(20)36-21)13-22(24)28(23)29(33-30)19-10-8-18(15-31)9-11-19/h4-14,16H,1,17H2,2-3H3
InChIKeyLIDHSGVJTFJDRJ-UHFFFAOYSA-N
MW603.49 g/mol
LogP6.95
Rot. Bonds5

About 4-[8-(1-benzothiophen-2-ylmethoxy)-7-methoxy-3-methyl-3-methylideneiodazolo[5,4-c]quinolin-1-yl]benzonitrile

4-[8-(1-benzothiophen-2-ylmethoxy)-7-methoxy-3-methyl-3-methylideneiodazolo[5,4-c]quinolin-1-yl]benzonitrile (PubChem CID 159357765) has the molecular formula C29H22IN3O2S and a molecular weight of 603.49 g/mol. Its IUPAC name is 4-[8-(1-benzothiophen-2-ylmethoxy)-7-methoxy-3-methyl-3-methylideneiodazolo[5,4-c]quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-(1-benzothiophen-2-ylmethoxy)-7-methoxy-3-methyl-3-methylideneiodazolo[5,4-c]quinolin-1-yl]benzonitrile
PubChem CID159357765
Molecular FormulaC29H22IN3O2S
Molecular Weight603.49 g/mol
Exact Mass603.05
IUPAC Name4-[8-(1-benzothiophen-2-ylmethoxy)-7-methoxy-3-methyl-3-methylideneiodazolo[5,4-c]quinolin-1-yl]benzonitrile
SMILESC=I1(C)N=C(c2ccc(C#N)cc2)c2c1cnc1cc(OC)c(OCc3cc4ccccc4s3)cc21
InChIInChI=1S/C29H22IN3O2S/c1-30(2)23-16-32-24-14-25(34-3)26(35-17-21-12-20-6-4-5-7-27(20)36-21)13-22(24)28(23)29(33-30)19-10-8-18(15-31)9-11-19/h4-14,16H,1,17H2,2-3H3
InChIKeyLIDHSGVJTFJDRJ-UHFFFAOYSA-N
XLogP6.95
TPSA67.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.49
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(1-benzothiophen-2-ylmethoxy)-7-methoxy-3-methyl-3-methylideneiodazolo[5,4-c]quinolin-1-yl]benzonitrile?
The IUPAC name of 4-[8-(1-benzothiophen-2-ylmethoxy)-7-methoxy-3-methyl-3-methylideneiodazolo[5,4-c]quinolin-1-yl]benzonitrile (CID 159357765) is 4-[8-(1-benzothiophen-2-ylmethoxy)-7-methoxy-3-methyl-3-methylideneiodazolo[5,4-c]quinolin-1-yl]benzonitrile.
What is the SMILES notation for 4-[8-(1-benzothiophen-2-ylmethoxy)-7-methoxy-3-methyl-3-methylideneiodazolo[5,4-c]quinolin-1-yl]benzonitrile?
The canonical SMILES for 4-[8-(1-benzothiophen-2-ylmethoxy)-7-methoxy-3-methyl-3-methylideneiodazolo[5,4-c]quinolin-1-yl]benzonitrile is C=I1(C)N=C(c2ccc(C#N)cc2)c2c1cnc1cc(OC)c(OCc3cc4ccccc4s3)cc21.
What is the InChIKey of 4-[8-(1-benzothiophen-2-ylmethoxy)-7-methoxy-3-methyl-3-methylideneiodazolo[5,4-c]quinolin-1-yl]benzonitrile?
The InChIKey is LIDHSGVJTFJDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22IN3O2S/c1-30(2)23-16-32-24-14-25(34-3)26(35-17-21-12-20-6-4-5-7-27(20)36-21)13-22(24)28(23)29(33-30)19-10-8-18(15-31)9-11-19/h4-14,16H,1,17H2,2-3H3.
What are the key properties of 4-[8-(1-benzothiophen-2-ylmethoxy)-7-methoxy-3-methyl-3-methylideneiodazolo[5,4-c]quinolin-1-yl]benzonitrile?
4-[8-(1-benzothiophen-2-ylmethoxy)-7-methoxy-3-methyl-3-methylideneiodazolo[5,4-c]quinolin-1-yl]benzonitrile has a molecular weight of 603.49 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(1-benzothiophen-2-ylmethoxy)-7-methoxy-3-methyl-3-methylideneiodazolo[5,4-c]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 159357765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).