4,7-bis[5-[2-fluoro-4-(2-methylpropoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

C33H29F2N3O2S3 — CID 138461687

IUPAC4,7-bis[5-[2-fluoro-4-(2-methylpropoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCC(C)COc1ccc(-c2ccc(-c3cnc(-c4ccc(-c5ccc(OCC(C)C)cc5F)s4)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C33H29F2N3O2S3/c1-18(2)16-39-20-5-7-22(25(34)13-20)27-9-10-29(41-27)24-15-36-32(33-31(24)37-43-38-33)30-12-11-28(42-30)23-8-6-21(14-26(23)35)40-17-19(3)4/h5-15,18-19H,16-17H2,1-4H3
InChIKeyREHDSHZXUICZLX-UHFFFAOYSA-N
MW633.81 g/mol
LogP10.23
Rot. Bonds10

About 4,7-bis[5-[2-fluoro-4-(2-methylpropoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

4,7-bis[5-[2-fluoro-4-(2-methylpropoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (PubChem CID 138461687) has the molecular formula C33H29F2N3O2S3 and a molecular weight of 633.81 g/mol. Its IUPAC name is 4,7-bis[5-[2-fluoro-4-(2-methylpropoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.

Molecular Properties

Compound Name4,7-bis[5-[2-fluoro-4-(2-methylpropoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
PubChem CID138461687
Molecular FormulaC33H29F2N3O2S3
Molecular Weight633.81 g/mol
Exact Mass633.14
IUPAC Name4,7-bis[5-[2-fluoro-4-(2-methylpropoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCC(C)COc1ccc(-c2ccc(-c3cnc(-c4ccc(-c5ccc(OCC(C)C)cc5F)s4)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C33H29F2N3O2S3/c1-18(2)16-39-20-5-7-22(25(34)13-20)27-9-10-29(41-27)24-15-36-32(33-31(24)37-43-38-33)30-12-11-28(42-30)23-8-6-21(14-26(23)35)40-17-19(3)4/h5-15,18-19H,16-17H2,1-4H3
InChIKeyREHDSHZXUICZLX-UHFFFAOYSA-N
XLogP10.23
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.81
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-[2-fluoro-4-(2-methylpropoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The IUPAC name of 4,7-bis[5-[2-fluoro-4-(2-methylpropoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (CID 138461687) is 4,7-bis[5-[2-fluoro-4-(2-methylpropoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.
What is the SMILES notation for 4,7-bis[5-[2-fluoro-4-(2-methylpropoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The canonical SMILES for 4,7-bis[5-[2-fluoro-4-(2-methylpropoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is CC(C)COc1ccc(-c2ccc(-c3cnc(-c4ccc(-c5ccc(OCC(C)C)cc5F)s4)c4nsnc34)s2)c(F)c1.
What is the InChIKey of 4,7-bis[5-[2-fluoro-4-(2-methylpropoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The InChIKey is REHDSHZXUICZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F2N3O2S3/c1-18(2)16-39-20-5-7-22(25(34)13-20)27-9-10-29(41-27)24-15-36-32(33-31(24)37-43-38-33)30-12-11-28(42-30)23-8-6-21(14-26(23)35)40-17-19(3)4/h5-15,18-19H,16-17H2,1-4H3.
What are the key properties of 4,7-bis[5-[2-fluoro-4-(2-methylpropoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
4,7-bis[5-[2-fluoro-4-(2-methylpropoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine has a molecular weight of 633.81 g/mol, XLogP of 10.23, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-[2-fluoro-4-(2-methylpropoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is sourced from PubChem (CID 138461687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).