6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine

C30H22BNO2S — CID 174040440

IUPAC6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine
SMILESCc1ccc2c(B3c4sc5ccccc5c4Oc4cccc(C)c43)c(Nc3ccccc3)oc2c1
InChIInChI=1S/C30H22BNO2S/c1-18-15-16-21-24(17-18)34-30(32-20-10-4-3-5-11-20)27(21)31-26-19(2)9-8-13-23(26)33-28-22-12-6-7-14-25(22)35-29(28)31/h3-17,32H,1-2H3
InChIKeyVISRYSDHMPEKRU-UHFFFAOYSA-N
MW471.39 g/mol
LogP6.63
Rot. Bonds3

About 6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine

6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine (PubChem CID 174040440) has the molecular formula C30H22BNO2S and a molecular weight of 471.39 g/mol. Its IUPAC name is 6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine.

Molecular Properties

Compound Name6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine
PubChem CID174040440
Molecular FormulaC30H22BNO2S
Molecular Weight471.39 g/mol
Exact Mass471.15
IUPAC Name6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine
SMILESCc1ccc2c(B3c4sc5ccccc5c4Oc4cccc(C)c43)c(Nc3ccccc3)oc2c1
InChIInChI=1S/C30H22BNO2S/c1-18-15-16-21-24(17-18)34-30(32-20-10-4-3-5-11-20)27(21)31-26-19(2)9-8-13-23(26)33-28-22-12-6-7-14-25(22)35-29(28)31/h3-17,32H,1-2H3
InChIKeyVISRYSDHMPEKRU-UHFFFAOYSA-N
XLogP6.63
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.39
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine?
The IUPAC name of 6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine (CID 174040440) is 6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine.
What is the SMILES notation for 6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine?
The canonical SMILES for 6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine is Cc1ccc2c(B3c4sc5ccccc5c4Oc4cccc(C)c43)c(Nc3ccccc3)oc2c1.
What is the InChIKey of 6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine?
The InChIKey is VISRYSDHMPEKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22BNO2S/c1-18-15-16-21-24(17-18)34-30(32-20-10-4-3-5-11-20)27(21)31-26-19(2)9-8-13-23(26)33-28-22-12-6-7-14-25(22)35-29(28)31/h3-17,32H,1-2H3.
What are the key properties of 6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine?
6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine has a molecular weight of 471.39 g/mol, XLogP of 6.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(7-methyl-[1]benzothiolo[3,2-b][1,4]benzoxaborinin-6-yl)-N-phenyl-1-benzofuran-2-amine is sourced from PubChem (CID 174040440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).