4-chloro-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-thianthren-2-yl-[1]benzothiolo[2,3-d]pyrimidine

C82H45Cl4N9OS5 — CID 159884146

About 4-chloro-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-thianthren-2-yl-[1]benzothiolo[2,3-d]pyrimidine

4-chloro-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-thianthren-2-yl-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 159884146) has the molecular formula C82H45Cl4N9OS5 and a molecular weight of 1474.47 g/mol. Its IUPAC name is 4-chloro-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-thianthren-2-yl-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-chloro-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-thianthren-2-yl-[1]benzothiolo[2,3-d]pyrimidine
• PubChem CID: 159884146
• Molecular Formula: C82H45Cl4N9OS5
• Molecular Weight: 1474.47 g/mol
• Exact Mass: 1471.11
• IUPAC Name: 4-chloro-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-thianthren-2-yl-[1]benzothiolo[2,3-d]pyrimidine
• SMILES: Clc1nc(-c2ccc3c(c2)Sc2ccccc2S3)nc2sc3ccccc3c12.Clc1nc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)nc2sc3ccccc3c12.Clc1nc(-c2ccccc2)c2c(n1)sc1ccccc12.Clc1nc(-c2ccccc2)nc2oc3ccccc3c12
• InChI: InChI=1S/C28H16ClN3S.C22H11ClN2S3.C16H9ClN2O.C16H9ClN2S/c29-26-25-20-11-5-7-13-24(20)33-28(25)31-27(30-26)17-14-15-23-21(16-17)19-10-4-6-12-22(19)32(23)18-8-2-1-3-9-18;23-20-19-13-5-1-2-6-14(13)28-22(19)25-21(24-20)12-9-10-17-18(11-12)27-16-8-4-3-7-15(16)26-17;17-14-13-11-8-4-5-9-12(11)20-16(13)19-15(18-14)10-6-2-1-3-7-10;17-16-18-14(10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)20-15(13)19-16/h1-16H;1-11H;2*1-9H
• InChIKey: NTXKFGPGIGTIGQ-UHFFFAOYSA-N
• XLogP: 25.90
• TPSA: 121.19 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1474.47
LogP ≤ 5	25.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-thianthren-2-yl-[1]benzothiolo[2,3-d]pyrimidine?

The IUPAC name of 4-chloro-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-thianthren-2-yl-[1]benzothiolo[2,3-d]pyrimidine (CID 159884146) is 4-chloro-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-thianthren-2-yl-[1]benzothiolo[2,3-d]pyrimidine.

What is the SMILES notation for 4-chloro-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-thianthren-2-yl-[1]benzothiolo[2,3-d]pyrimidine?

The canonical SMILES for 4-chloro-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-thianthren-2-yl-[1]benzothiolo[2,3-d]pyrimidine is Clc1nc(-c2ccc3c(c2)Sc2ccccc2S3)nc2sc3ccccc3c12.Clc1nc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)nc2sc3ccccc3c12.Clc1nc(-c2ccccc2)c2c(n1)sc1ccccc12.Clc1nc(-c2ccccc2)nc2oc3ccccc3c12.

What is the InChIKey of 4-chloro-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-thianthren-2-yl-[1]benzothiolo[2,3-d]pyrimidine?

The InChIKey is NTXKFGPGIGTIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16ClN3S.C22H11ClN2S3.C16H9ClN2O.C16H9ClN2S/c29-26-25-20-11-5-7-13-24(20)33-28(25)31-27(30-26)17-14-15-23-21(16-17)19-10-4-6-12-22(19)32(23)18-8-2-1-3-9-18;23-20-19-13-5-1-2-6-14(13)28-22(19)25-21(24-20)12-9-10-17-18(11-12)27-16-8-4-3-7-15(16)26-17;17-14-13-11-8-4-5-9-12(11)20-16(13)19-15(18-14)10-6-2-1-3-7-10;17-16-18-14(10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)20-15(13)19-16/h1-16H;1-11H;2*1-9H.

What are the key properties of 4-chloro-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-thianthren-2-yl-[1]benzothiolo[2,3-d]pyrimidine?

4-chloro-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-thianthren-2-yl-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 1474.47 g/mol, XLogP of 25.90, 5 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-thianthren-2-yl-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 159884146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).