3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine

C30H30N2O2S — CID 44633224

IUPAC3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine
SMILESNCCCc1cccc(-c2ccc3c(c2)-c2cc(-c4cccc(CCCN)c4)ccc2S3(=O)=O)c1
InChIInChI=1S/C30H30N2O2S/c31-15-3-7-21-5-1-9-23(17-21)25-11-13-29-27(19-25)28-20-26(12-14-30(28)35(29,33)34)24-10-2-6-22(18-24)8-4-16-32/h1-2,5-6,9-14,17-20H,3-4,7-8,15-16,31-32H2
InChIKeyRZZMPHFXOIDJSF-UHFFFAOYSA-N
MW482.65 g/mol
LogP5.62
Rot. Bonds8

About 3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine

3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine (PubChem CID 44633224) has the molecular formula C30H30N2O2S and a molecular weight of 482.65 g/mol. Its IUPAC name is 3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine
PubChem CID44633224
Molecular FormulaC30H30N2O2S
Molecular Weight482.65 g/mol
Exact Mass482.20
IUPAC Name3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine
SMILESNCCCc1cccc(-c2ccc3c(c2)-c2cc(-c4cccc(CCCN)c4)ccc2S3(=O)=O)c1
InChIInChI=1S/C30H30N2O2S/c31-15-3-7-21-5-1-9-23(17-21)25-11-13-29-27(19-25)28-20-26(12-14-30(28)35(29,33)34)24-10-2-6-22(18-24)8-4-16-32/h1-2,5-6,9-14,17-20H,3-4,7-8,15-16,31-32H2
InChIKeyRZZMPHFXOIDJSF-UHFFFAOYSA-N
XLogP5.62
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine?
The IUPAC name of 3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine (CID 44633224) is 3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine.
What is the SMILES notation for 3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine?
The canonical SMILES for 3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine is NCCCc1cccc(-c2ccc3c(c2)-c2cc(-c4cccc(CCCN)c4)ccc2S3(=O)=O)c1.
What is the InChIKey of 3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine?
The InChIKey is RZZMPHFXOIDJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O2S/c31-15-3-7-21-5-1-9-23(17-21)25-11-13-29-27(19-25)28-20-26(12-14-30(28)35(29,33)34)24-10-2-6-22(18-24)8-4-16-32/h1-2,5-6,9-14,17-20H,3-4,7-8,15-16,31-32H2.
What are the key properties of 3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine?
3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine has a molecular weight of 482.65 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine is sourced from PubChem (CID 44633224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).