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

C37H20N4OS — CID 164955452

IUPAC2-([1]benzofuro[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)c3sc4ccccc4c3n2)ccc1-n1c2ccccc2c2oc3ccccc3c21
InChIInChI=1S/C37H20N4OS/c38-21-24-20-23(37-39-32(22-10-2-1-3-11-22)36-33(40-37)27-14-6-9-17-31(27)43-36)18-19-28(24)41-29-15-7-4-12-25(29)35-34(41)26-13-5-8-16-30(26)42-35/h1-20H
InChIKeyBCNYFODIWBDSFU-UHFFFAOYSA-N
MW568.66 g/mol
LogP9.89
Rot. Bonds3

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

2-([1]benzofuro[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile (PubChem CID 164955452) has the molecular formula C37H20N4OS and a molecular weight of 568.66 g/mol. Its IUPAC name is 2-([1]benzofuro[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile.

Molecular Properties

Compound Name2-([1]benzofuro[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile
PubChem CID164955452
Molecular FormulaC37H20N4OS
Molecular Weight568.66 g/mol
Exact Mass568.14
IUPAC Name2-([1]benzofuro[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)c3sc4ccccc4c3n2)ccc1-n1c2ccccc2c2oc3ccccc3c21
InChIInChI=1S/C37H20N4OS/c38-21-24-20-23(37-39-32(22-10-2-1-3-11-22)36-33(40-37)27-14-6-9-17-31(27)43-36)18-19-28(24)41-29-15-7-4-12-25(29)35-34(41)26-13-5-8-16-30(26)42-35/h1-20H
InChIKeyBCNYFODIWBDSFU-UHFFFAOYSA-N
XLogP9.89
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-([1]benzothiolo[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile
CID 165046835
4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzothiophen-4-yl-6-phenylpyrimidine-5-carbonitrile
CID 170253179
2-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 162781009
2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978555
4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzofuran-1-yl-6-phenylpyrimidine-5-carbonitrile
CID 170252912
2-(1-benzo[b]carbazol-5-yldibenzofuran-3-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 164847833
12-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-3-thia-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
CID 170063930
4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile
CID 170252823
2-(4-phenylphenyl)-4-[3-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine;2-(4-phenylphenyl)-4-[3-[3-[3-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-(4-phenylphenyl)-4-[3-[3-[3-[3-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158895567
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-[7-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978542
2-[7-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978299

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzofuro[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile?
The IUPAC name of 2-([1]benzofuro[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile (CID 164955452) is 2-([1]benzofuro[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]benzofuro[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile?
The canonical SMILES for 2-([1]benzofuro[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-n1c2ccccc2c2oc3ccccc3c21.
What is the InChIKey of 2-([1]benzofuro[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile?
The InChIKey is BCNYFODIWBDSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N4OS/c38-21-24-20-23(37-39-32(22-10-2-1-3-11-22)36-33(40-37)27-14-6-9-17-31(27)43-36)18-19-28(24)41-29-15-7-4-12-25(29)35-34(41)26-13-5-8-16-30(26)42-35/h1-20H.
What are the key properties of 2-([1]benzofuro[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile?
2-([1]benzofuro[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile has a molecular weight of 568.66 g/mol, XLogP of 9.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzofuro[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 164955452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).