2-(1-benzothiophen-2-yl)-5-methoxy-4-phenylmethoxybenzonitrile;2-iodo-5-methoxy-4-phenylmethoxybenzonitrile

C38H29IN2O4S — CID 158613845

IUPAC2-(1-benzothiophen-2-yl)-5-methoxy-4-phenylmethoxybenzonitrile;2-iodo-5-methoxy-4-phenylmethoxybenzonitrile
SMILESCOc1cc(C#N)c(-c2cc3ccccc3s2)cc1OCc1ccccc1.COc1cc(C#N)c(I)cc1OCc1ccccc1
InChIInChI=1S/C23H17NO2S.C15H12INO2/c1-25-20-11-18(14-24)19(23-12-17-9-5-6-10-22(17)27-23)13-21(20)26-15-16-7-3-2-4-8-16;1-18-14-7-12(9-17)13(16)8-15(14)19-10-11-5-3-2-4-6-11/h2-13H,15H2,1H3;2-8H,10H2,1H3
InChIKeyHXDSHBKOOGKRHR-UHFFFAOYSA-N
MW736.63 g/mol
LogP9.78
Rot. Bonds9

About 2-(1-benzothiophen-2-yl)-5-methoxy-4-phenylmethoxybenzonitrile;2-iodo-5-methoxy-4-phenylmethoxybenzonitrile

2-(1-benzothiophen-2-yl)-5-methoxy-4-phenylmethoxybenzonitrile;2-iodo-5-methoxy-4-phenylmethoxybenzonitrile (PubChem CID 158613845) has the molecular formula C38H29IN2O4S and a molecular weight of 736.63 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-5-methoxy-4-phenylmethoxybenzonitrile;2-iodo-5-methoxy-4-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-5-methoxy-4-phenylmethoxybenzonitrile;2-iodo-5-methoxy-4-phenylmethoxybenzonitrile
PubChem CID158613845
Molecular FormulaC38H29IN2O4S
Molecular Weight736.63 g/mol
Exact Mass736.09
IUPAC Name2-(1-benzothiophen-2-yl)-5-methoxy-4-phenylmethoxybenzonitrile;2-iodo-5-methoxy-4-phenylmethoxybenzonitrile
SMILESCOc1cc(C#N)c(-c2cc3ccccc3s2)cc1OCc1ccccc1.COc1cc(C#N)c(I)cc1OCc1ccccc1
InChIInChI=1S/C23H17NO2S.C15H12INO2/c1-25-20-11-18(14-24)19(23-12-17-9-5-6-10-22(17)27-23)13-21(20)26-15-16-7-3-2-4-8-16;1-18-14-7-12(9-17)13(16)8-15(14)19-10-11-5-3-2-4-6-11/h2-13H,15H2,1H3;2-8H,10H2,1H3
InChIKeyHXDSHBKOOGKRHR-UHFFFAOYSA-N
XLogP9.78
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.63
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyphenyl)-1-benzothiophene
CID 4137516
2-methoxy-8-phenylmethoxyquinoline-3-carbonitrile
CID 126622166
3-phenylmethoxynaphthalene-2-carbonitrile
CID 86260131
5-(3-methoxyphenyl)-2-phenylmethoxybenzonitrile
CID 175686469
4-iodo-5-methoxy-2-phenylbenzonitrile
CID 175277851
1-iodo-4-methoxy-2-(nitrosomethyl)-5-phenylmethoxybenzene
CID 90921547
1-(2,2-dimethoxyethyl)-2-iodo-5-methoxy-4-phenylmethoxybenzene
CID 15240745
2-[6-methoxy-2-(4-methoxyphenyl)-3-phenylmethoxyphenoxy]-1-benzothiophene
CID 70098532
1-[2-[4-[5-(1-benzothiophen-2-yl)-2,4-bis(phenylmethoxy)phenoxy]phenoxy]ethyl]piperidine;hydrochloride
CID 142680056
2-methoxy-5-(phenylmethoxymethyl)benzonitrile
CID 65343797
4-(iodomethyl)-2-methoxy-1-phenylmethoxybenzene
CID 11164050
1-bromo-2-(bromomethyl)-4-methoxy-5-phenylmethoxybenzene
CID 12062736

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-5-methoxy-4-phenylmethoxybenzonitrile;2-iodo-5-methoxy-4-phenylmethoxybenzonitrile?
The IUPAC name of 2-(1-benzothiophen-2-yl)-5-methoxy-4-phenylmethoxybenzonitrile;2-iodo-5-methoxy-4-phenylmethoxybenzonitrile (CID 158613845) is 2-(1-benzothiophen-2-yl)-5-methoxy-4-phenylmethoxybenzonitrile;2-iodo-5-methoxy-4-phenylmethoxybenzonitrile.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-5-methoxy-4-phenylmethoxybenzonitrile;2-iodo-5-methoxy-4-phenylmethoxybenzonitrile?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-5-methoxy-4-phenylmethoxybenzonitrile;2-iodo-5-methoxy-4-phenylmethoxybenzonitrile is COc1cc(C#N)c(-c2cc3ccccc3s2)cc1OCc1ccccc1.COc1cc(C#N)c(I)cc1OCc1ccccc1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-5-methoxy-4-phenylmethoxybenzonitrile;2-iodo-5-methoxy-4-phenylmethoxybenzonitrile?
The InChIKey is HXDSHBKOOGKRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO2S.C15H12INO2/c1-25-20-11-18(14-24)19(23-12-17-9-5-6-10-22(17)27-23)13-21(20)26-15-16-7-3-2-4-8-16;1-18-14-7-12(9-17)13(16)8-15(14)19-10-11-5-3-2-4-6-11/h2-13H,15H2,1H3;2-8H,10H2,1H3.
What are the key properties of 2-(1-benzothiophen-2-yl)-5-methoxy-4-phenylmethoxybenzonitrile;2-iodo-5-methoxy-4-phenylmethoxybenzonitrile?
2-(1-benzothiophen-2-yl)-5-methoxy-4-phenylmethoxybenzonitrile;2-iodo-5-methoxy-4-phenylmethoxybenzonitrile has a molecular weight of 736.63 g/mol, XLogP of 9.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-5-methoxy-4-phenylmethoxybenzonitrile;2-iodo-5-methoxy-4-phenylmethoxybenzonitrile is sourced from PubChem (CID 158613845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).