8-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine

C37H24FN3S — CID 139422370

IUPAC8-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2c1ccc1c3ccccc3n(-c3ccc4sc5cnc(-c6ccc(F)cc6)nc5c4c3)c21
InChIInChI=1S/C37H24FN3S/c1-37(2)28-9-5-3-8-26(28)33-29(37)17-16-25-24-7-4-6-10-30(24)41(35(25)33)23-15-18-31-27(19-23)34-32(42-31)20-39-36(40-34)21-11-13-22(38)14-12-21/h3-20H,1-2H3
InChIKeyODEOYJVPVRQSBV-UHFFFAOYSA-N
MW561.69 g/mol
LogP10.05
Rot. Bonds2

About 8-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine

8-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 139422370) has the molecular formula C37H24FN3S and a molecular weight of 561.69 g/mol. Its IUPAC name is 8-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name8-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID139422370
Molecular FormulaC37H24FN3S
Molecular Weight561.69 g/mol
Exact Mass561.17
IUPAC Name8-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2c1ccc1c3ccccc3n(-c3ccc4sc5cnc(-c6ccc(F)cc6)nc5c4c3)c21
InChIInChI=1S/C37H24FN3S/c1-37(2)28-9-5-3-8-26(28)33-29(37)17-16-25-24-7-4-6-10-30(24)41(35(25)33)23-15-18-31-27(19-23)34-32(42-31)20-39-36(40-34)21-11-13-22(38)14-12-21/h3-20H,1-2H3
InChIKeyODEOYJVPVRQSBV-UHFFFAOYSA-N
XLogP10.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 8-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 139422370) is 8-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 8-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 8-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine is CC1(C)c2ccccc2-c2c1ccc1c3ccccc3n(-c3ccc4sc5cnc(-c6ccc(F)cc6)nc5c4c3)c21.
What is the InChIKey of 8-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is ODEOYJVPVRQSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24FN3S/c1-37(2)28-9-5-3-8-26(28)33-29(37)17-16-25-24-7-4-6-10-30(24)41(35(25)33)23-15-18-31-27(19-23)34-32(42-31)20-39-36(40-34)21-11-13-22(38)14-12-21/h3-20H,1-2H3.
What are the key properties of 8-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
8-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 561.69 g/mol, XLogP of 10.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 139422370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).