2-[3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole

C35H20N4OS — CID 147628207

IUPAC2-[3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
SMILESc1cc(-c2ccnc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)n2)cc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C35H20N4OS/c1-4-13-28-25(11-1)32-29(17-16-24-23-10-2-6-15-31(23)41-33(24)32)39(28)35-36-19-18-26(38-35)21-8-7-9-22(20-21)34-37-27-12-3-5-14-30(27)40-34/h1-20H
InChIKeyGFESSWNWXFIXQP-UHFFFAOYSA-N
MW544.64 g/mol
LogP9.42
Rot. Bonds3

About 2-[3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole

2-[3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole (PubChem CID 147628207) has the molecular formula C35H20N4OS and a molecular weight of 544.64 g/mol. Its IUPAC name is 2-[3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
PubChem CID147628207
Molecular FormulaC35H20N4OS
Molecular Weight544.64 g/mol
Exact Mass544.14
IUPAC Name2-[3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
SMILESc1cc(-c2ccnc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)n2)cc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C35H20N4OS/c1-4-13-28-25(11-1)32-29(17-16-24-23-10-2-6-15-31(23)41-33(24)32)39(28)35-36-19-18-26(38-35)21-8-7-9-22(20-21)34-37-27-12-3-5-14-30(27)40-34/h1-20H
InChIKeyGFESSWNWXFIXQP-UHFFFAOYSA-N
XLogP9.42
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole (CID 147628207) is 2-[3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole is c1cc(-c2ccnc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)n2)cc(-c2nc3ccccc3o2)c1.
What is the InChIKey of 2-[3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole?
The InChIKey is GFESSWNWXFIXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N4OS/c1-4-13-28-25(11-1)32-29(17-16-24-23-10-2-6-15-31(23)41-33(24)32)39(28)35-36-19-18-26(38-35)21-8-7-9-22(20-21)34-37-27-12-3-5-14-30(27)40-34/h1-20H.
What are the key properties of 2-[3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole?
2-[3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole has a molecular weight of 544.64 g/mol, XLogP of 9.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 147628207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).