N'-[amino(2-cyanoethyl)amino]-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanimidamide

C17H21F2N5O2S — CID 166928843

IUPACN'-[amino(2-cyanoethyl)amino]-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanimidamide
SMILESCOc1cc2cc(C(F)(F)CC/C(N)=N/N(N)CCC#N)sc2cc1OC
InChIInChI=1S/C17H21F2N5O2S/c1-25-12-8-11-9-15(27-14(11)10-13(12)26-2)17(18,19)5-4-16(21)23-24(22)7-3-6-20/h8-10H,3-5,7,22H2,1-2H3,(H2,21,23)
InChIKeyGBNFBLDTIGFGCL-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.15
Rot. Bonds9

About N'-[amino(2-cyanoethyl)amino]-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanimidamide

N'-[amino(2-cyanoethyl)amino]-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanimidamide (PubChem CID 166928843) has the molecular formula C17H21F2N5O2S and a molecular weight of 397.45 g/mol. Its IUPAC name is N'-[amino(2-cyanoethyl)amino]-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanimidamide.

Molecular Properties

Compound NameN'-[amino(2-cyanoethyl)amino]-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanimidamide
PubChem CID166928843
Molecular FormulaC17H21F2N5O2S
Molecular Weight397.45 g/mol
Exact Mass397.14
IUPAC NameN'-[amino(2-cyanoethyl)amino]-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanimidamide
SMILESCOc1cc2cc(C(F)(F)CC/C(N)=N/N(N)CCC#N)sc2cc1OC
InChIInChI=1S/C17H21F2N5O2S/c1-25-12-8-11-9-15(27-14(11)10-13(12)26-2)17(18,19)5-4-16(21)23-24(22)7-3-6-20/h8-10H,3-5,7,22H2,1-2H3,(H2,21,23)
InChIKeyGBNFBLDTIGFGCL-UHFFFAOYSA-N
XLogP3.15
TPSA109.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanehydrazide
CID 154980972
4-[6-[3-[[2-(3-carboxy-1,1-difluoropropyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid
CID 166928839
4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-methylsulfonylbutanamide
CID 166928569
4-(6-ethoxy-5-methoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-phenoxybutanamide
CID 154981015
N-(1,2-difluoro-1-phenylethyl)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-hydroxybutanamide
CID 164708072
ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)propanoate
CID 67872799
4-(3,4-dimethoxyphenyl)-4,4-difluorobutanenitrile
CID 116840847
4-[4-[3-[2-(3-carboxy-1,1-difluoropropyl)-5,6-dimethoxy-1-benzothiophen-4-yl]propyl]-5,6-dimethoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid
CID 166928612
(5,6-dimethoxy-1-benzothiophen-2-yl) hydrogen carbonate
CID 69363349
4,4-difluoro-4-thieno[2,3-f][1,3]benzodioxol-6-ylbutanoic acid
CID 154980988
CID 90399016
CID 90399016
4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139531899

Frequently Asked Questions

What is the IUPAC name of N'-[amino(2-cyanoethyl)amino]-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanimidamide?
The IUPAC name of N'-[amino(2-cyanoethyl)amino]-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanimidamide (CID 166928843) is N'-[amino(2-cyanoethyl)amino]-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanimidamide.
What is the SMILES notation for N'-[amino(2-cyanoethyl)amino]-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanimidamide?
The canonical SMILES for N'-[amino(2-cyanoethyl)amino]-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanimidamide is COc1cc2cc(C(F)(F)CC/C(N)=N/N(N)CCC#N)sc2cc1OC.
What is the InChIKey of N'-[amino(2-cyanoethyl)amino]-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanimidamide?
The InChIKey is GBNFBLDTIGFGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5O2S/c1-25-12-8-11-9-15(27-14(11)10-13(12)26-2)17(18,19)5-4-16(21)23-24(22)7-3-6-20/h8-10H,3-5,7,22H2,1-2H3,(H2,21,23).
What are the key properties of N'-[amino(2-cyanoethyl)amino]-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanimidamide?
N'-[amino(2-cyanoethyl)amino]-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanimidamide has a molecular weight of 397.45 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(2-cyanoethyl)amino]-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanimidamide is sourced from PubChem (CID 166928843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).