4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]-[1]benzothiolo[3,2-d]pyrimidine

C26H10F4N4S2 — CID 146262534

IUPAC4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESFc1c(F)c(-c2ncnc3c2sc2ccccc23)c(F)c(F)c1-c1ncnc2c1sc1ccccc12
InChIInChI=1S/C26H10F4N4S2/c27-17-15(23-25-21(31-9-33-23)11-5-1-3-7-13(11)35-25)18(28)20(30)16(19(17)29)24-26-22(32-10-34-24)12-6-2-4-8-14(12)36-26/h1-10H
InChIKeyUKYFFBCPIMZEND-UHFFFAOYSA-N
MW518.52 g/mol
LogP7.89
Rot. Bonds2

About 4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]-[1]benzothiolo[3,2-d]pyrimidine

4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 146262534) has the molecular formula C26H10F4N4S2 and a molecular weight of 518.52 g/mol. Its IUPAC name is 4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID146262534
Molecular FormulaC26H10F4N4S2
Molecular Weight518.52 g/mol
Exact Mass518.03
IUPAC Name4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESFc1c(F)c(-c2ncnc3c2sc2ccccc23)c(F)c(F)c1-c1ncnc2c1sc1ccccc12
InChIInChI=1S/C26H10F4N4S2/c27-17-15(23-25-21(31-9-33-23)11-5-1-3-7-13(11)35-25)18(28)20(30)16(19(17)29)24-26-22(32-10-34-24)12-6-2-4-8-14(12)36-26/h1-10H
InChIKeyUKYFFBCPIMZEND-UHFFFAOYSA-N
XLogP7.89
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 146262534) is 4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]-[1]benzothiolo[3,2-d]pyrimidine is Fc1c(F)c(-c2ncnc3c2sc2ccccc23)c(F)c(F)c1-c1ncnc2c1sc1ccccc12.
What is the InChIKey of 4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is UKYFFBCPIMZEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H10F4N4S2/c27-17-15(23-25-21(31-9-33-23)11-5-1-3-7-13(11)35-25)18(28)20(30)16(19(17)29)24-26-22(32-10-34-24)12-6-2-4-8-14(12)36-26/h1-10H.
What are the key properties of 4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]-[1]benzothiolo[3,2-d]pyrimidine?
4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 518.52 g/mol, XLogP of 7.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 146262534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).