4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-7-[5-(7-methyl-9H-carbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

C30H17F6N3S3 — CID 118145806

IUPAC4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-7-[5-(7-methyl-9H-carbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCc1ccc2c(c1)[nH]c1cc(-c3ccc(-c4ccc(-c5sc(C)c(C(F)(F)F)c5C(F)(F)F)c5nsnc45)s3)ccc12
InChIInChI=1S/C30H17F6N3S3/c1-13-3-5-16-17-6-4-15(12-21(17)37-20(16)11-13)22-9-10-23(41-22)18-7-8-19(27-26(18)38-42-39-27)28-25(30(34,35)36)24(14(2)40-28)29(31,32)33/h3-12,37H,1-2H3
InChIKeyBUQIJFWOIWZWNC-UHFFFAOYSA-N
MW629.68 g/mol
LogP11.10
Rot. Bonds3

About 4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-7-[5-(7-methyl-9H-carbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-7-[5-(7-methyl-9H-carbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 118145806) has the molecular formula C30H17F6N3S3 and a molecular weight of 629.68 g/mol. Its IUPAC name is 4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-7-[5-(7-methyl-9H-carbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-7-[5-(7-methyl-9H-carbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID118145806
Molecular FormulaC30H17F6N3S3
Molecular Weight629.68 g/mol
Exact Mass629.05
IUPAC Name4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-7-[5-(7-methyl-9H-carbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCc1ccc2c(c1)[nH]c1cc(-c3ccc(-c4ccc(-c5sc(C)c(C(F)(F)F)c5C(F)(F)F)c5nsnc45)s3)ccc12
InChIInChI=1S/C30H17F6N3S3/c1-13-3-5-16-17-6-4-15(12-21(17)37-20(16)11-13)22-9-10-23(41-22)18-7-8-19(27-26(18)38-42-39-27)28-25(30(34,35)36)24(14(2)40-28)29(31,32)33/h3-12,37H,1-2H3
InChIKeyBUQIJFWOIWZWNC-UHFFFAOYSA-N
XLogP11.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.68
LogP ≤ 511.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-7-[5-(7-methyl-9H-carbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-7-[5-(7-methyl-9H-carbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 118145806) is 4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-7-[5-(7-methyl-9H-carbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-7-[5-(7-methyl-9H-carbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-7-[5-(7-methyl-9H-carbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is Cc1ccc2c(c1)[nH]c1cc(-c3ccc(-c4ccc(-c5sc(C)c(C(F)(F)F)c5C(F)(F)F)c5nsnc45)s3)ccc12.
What is the InChIKey of 4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-7-[5-(7-methyl-9H-carbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is BUQIJFWOIWZWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17F6N3S3/c1-13-3-5-16-17-6-4-15(12-21(17)37-20(16)11-13)22-9-10-23(41-22)18-7-8-19(27-26(18)38-42-39-27)28-25(30(34,35)36)24(14(2)40-28)29(31,32)33/h3-12,37H,1-2H3.
What are the key properties of 4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-7-[5-(7-methyl-9H-carbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-7-[5-(7-methyl-9H-carbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 629.68 g/mol, XLogP of 11.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-7-[5-(7-methyl-9H-carbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 118145806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).