7-[2-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydrothiophen-5-yl]-4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole

C34H30F4N2O2S3 — CID 146230983

IUPAC7-[2-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydrothiophen-5-yl]-4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCC(F)(F)Oc1ccc(-c2ccc(-c3ccc(C4=CCC(c5ccc(OC(F)(F)CCC)cc5)S4)c4nsnc34)s2)cc1
InChIInChI=1S/C34H30F4N2O2S3/c1-3-19-33(35,36)41-23-9-5-21(6-10-23)27-15-17-29(43-27)25-13-14-26(32-31(25)39-45-40-32)30-18-16-28(44-30)22-7-11-24(12-8-22)42-34(37,38)20-4-2/h5-15,17-18,28H,3-4,16,19-20H2,1-2H3
InChIKeySZAGIBIRYYHIHU-UHFFFAOYSA-N
MW670.82 g/mol
LogP11.85
Rot. Bonds12

About 7-[2-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydrothiophen-5-yl]-4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole

7-[2-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydrothiophen-5-yl]-4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 146230983) has the molecular formula C34H30F4N2O2S3 and a molecular weight of 670.82 g/mol. Its IUPAC name is 7-[2-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydrothiophen-5-yl]-4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-[2-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydrothiophen-5-yl]-4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID146230983
Molecular FormulaC34H30F4N2O2S3
Molecular Weight670.82 g/mol
Exact Mass670.14
IUPAC Name7-[2-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydrothiophen-5-yl]-4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCC(F)(F)Oc1ccc(-c2ccc(-c3ccc(C4=CCC(c5ccc(OC(F)(F)CCC)cc5)S4)c4nsnc34)s2)cc1
InChIInChI=1S/C34H30F4N2O2S3/c1-3-19-33(35,36)41-23-9-5-21(6-10-23)27-15-17-29(43-27)25-13-14-26(32-31(25)39-45-40-32)30-18-16-28(44-30)22-7-11-24(12-8-22)42-34(37,38)20-4-2/h5-15,17-18,28H,3-4,16,19-20H2,1-2H3
InChIKeySZAGIBIRYYHIHU-UHFFFAOYSA-N
XLogP11.85
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.82
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[2-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydrothiophen-5-yl]-4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Related Compounds

4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]benzo[f][2,1,3]benzothiadiazole
CID 139386612
2,8-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 134195678
4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-9-[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 134536202
trimethyl-[4-[5-[4-[5-(4-trimethylsilyloxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]phenoxy]silane
CID 123385458
4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 118465093
N-butan-2-yl-4-[5-[4-[5-[4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]aniline
CID 155055966
4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid
CID 132500797
4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline
CID 145096289
4-[5-(7-methoxy-9,9-dimethylfluoren-2-yl)thiophen-2-yl]-7-[5-(7-methoxy-9-methyl-9H-fluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 155002500
4,11-bis[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione
CID 102360094
7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 129180998
7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 130222216

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydrothiophen-5-yl]-4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 7-[2-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydrothiophen-5-yl]-4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 146230983) is 7-[2-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydrothiophen-5-yl]-4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-[2-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydrothiophen-5-yl]-4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 7-[2-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydrothiophen-5-yl]-4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole is CCCC(F)(F)Oc1ccc(-c2ccc(-c3ccc(C4=CCC(c5ccc(OC(F)(F)CCC)cc5)S4)c4nsnc34)s2)cc1.
What is the InChIKey of 7-[2-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydrothiophen-5-yl]-4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is SZAGIBIRYYHIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F4N2O2S3/c1-3-19-33(35,36)41-23-9-5-21(6-10-23)27-15-17-29(43-27)25-13-14-26(32-31(25)39-45-40-32)30-18-16-28(44-30)22-7-11-24(12-8-22)42-34(37,38)20-4-2/h5-15,17-18,28H,3-4,16,19-20H2,1-2H3.
What are the key properties of 7-[2-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydrothiophen-5-yl]-4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
7-[2-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydrothiophen-5-yl]-4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 670.82 g/mol, XLogP of 11.85, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydrothiophen-5-yl]-4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 146230983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).