2-([1]benzothiolo[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile

C37H20N4S2 — CID 165046835

IUPAC2-([1]benzothiolo[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)c3sc4ccccc4c3n2)ccc1-n1c2ccccc2c2sc3ccccc3c21
InChIInChI=1S/C37H20N4S2/c38-21-24-20-23(37-39-32(22-10-2-1-3-11-22)36-33(40-37)26-13-5-8-16-30(26)43-36)18-19-28(24)41-29-15-7-4-12-25(29)35-34(41)27-14-6-9-17-31(27)42-35/h1-20H
InChIKeyPATBRJVFQFLQEB-UHFFFAOYSA-N
MW584.73 g/mol
LogP10.36
Rot. Bonds3

About 2-([1]benzothiolo[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile

2-([1]benzothiolo[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile (PubChem CID 165046835) has the molecular formula C37H20N4S2 and a molecular weight of 584.73 g/mol. Its IUPAC name is 2-([1]benzothiolo[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile.

Molecular Properties

Compound Name2-([1]benzothiolo[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile
PubChem CID165046835
Molecular FormulaC37H20N4S2
Molecular Weight584.73 g/mol
Exact Mass584.11
IUPAC Name2-([1]benzothiolo[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)c3sc4ccccc4c3n2)ccc1-n1c2ccccc2c2sc3ccccc3c21
InChIInChI=1S/C37H20N4S2/c38-21-24-20-23(37-39-32(22-10-2-1-3-11-22)36-33(40-37)26-13-5-8-16-30(26)43-36)18-19-28(24)41-29-15-7-4-12-25(29)35-34(41)27-14-6-9-17-31(27)42-35/h1-20H
InChIKeyPATBRJVFQFLQEB-UHFFFAOYSA-N
XLogP10.36
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-([1]benzothiolo[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-([1]benzofuro[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile
CID 164955452
2-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 162781009
12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 130333800
5-(4-phenylquinazolin-2-yl)-2-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile
CID 154991132
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylcarbazol-9-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 162780993
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
4-(4-phenylphenyl)-2-[4-[4-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122489611
4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154626603
4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396
4-phenyl-2-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 130333899
2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978453
2-(3-carbazol-9-yldibenzothiophen-4-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118530436

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile?
The IUPAC name of 2-([1]benzothiolo[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile (CID 165046835) is 2-([1]benzothiolo[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile.
What is the SMILES notation for 2-([1]benzothiolo[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile?
The canonical SMILES for 2-([1]benzothiolo[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile is N#Cc1cc(-c2nc(-c3ccccc3)c3sc4ccccc4c3n2)ccc1-n1c2ccccc2c2sc3ccccc3c21.
What is the InChIKey of 2-([1]benzothiolo[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile?
The InChIKey is PATBRJVFQFLQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N4S2/c38-21-24-20-23(37-39-32(22-10-2-1-3-11-22)36-33(40-37)26-13-5-8-16-30(26)43-36)18-19-28(24)41-29-15-7-4-12-25(29)35-34(41)27-14-6-9-17-31(27)42-35/h1-20H.
What are the key properties of 2-([1]benzothiolo[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile?
2-([1]benzothiolo[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile has a molecular weight of 584.73 g/mol, XLogP of 10.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzothiolo[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 165046835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).