2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine

C34H19N3OS — CID 130333587

IUPAC2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)nc3oc4ccccc4c23)cc1
InChIInChI=1S/C34H19N3OS/c1-2-10-20(11-3-1)32-31-23-14-5-8-16-28(23)38-33(31)36-34(35-32)37-26-15-7-4-12-21(26)24-18-25-22-13-6-9-17-29(22)39-30(25)19-27(24)37/h1-19H
InChIKeyIATKLUGDKKLNQG-UHFFFAOYSA-N
MW517.61 g/mol
LogP9.51
Rot. Bonds2

About 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine

2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 130333587) has the molecular formula C34H19N3OS and a molecular weight of 517.61 g/mol. Its IUPAC name is 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
PubChem CID130333587
Molecular FormulaC34H19N3OS
Molecular Weight517.61 g/mol
Exact Mass517.12
IUPAC Name2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)nc3oc4ccccc4c23)cc1
InChIInChI=1S/C34H19N3OS/c1-2-10-20(11-3-1)32-31-23-14-5-8-16-28(23)38-33(31)36-34(35-32)37-26-15-7-4-12-21(26)24-18-25-22-13-6-9-17-29(22)39-30(25)19-27(24)37/h1-19H
InChIKeyIATKLUGDKKLNQG-UHFFFAOYSA-N
XLogP9.51
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 130333600
2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 130333643
2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzofuran-4-yl-[1]benzofuro[2,3-d]pyrimidine
CID 129224842
4-phenyl-2-(11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 126621518
7-(4-phenylquinazolin-2-yl)-[1]benzothiolo[2,3-b]carbazole
CID 129254561
22-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 126621638
2-carbazol-9-yl-4-pyridin-4-yl-[1]benzofuro[2,3-d]pyrimidine
CID 118232441
10-[9-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]-7-(4-phenylquinazolin-2-yl)-[1]benzothiolo[2,3-b]carbazole
CID 138475168
2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 129224914
4-dibenzofuran-2-yl-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 129224921
7-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-b]carbazole
CID 129225008
2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 129225033

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine (CID 130333587) is 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2nc(-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)nc3oc4ccccc4c23)cc1.
What is the InChIKey of 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is IATKLUGDKKLNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N3OS/c1-2-10-20(11-3-1)32-31-23-14-5-8-16-28(23)38-33(31)36-34(35-32)37-26-15-7-4-12-21(26)24-18-25-22-13-6-9-17-29(22)39-30(25)19-27(24)37/h1-19H.
What are the key properties of 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 517.61 g/mol, XLogP of 9.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 130333587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).