1-(5,5-dioxo-2-phenylmethoxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine

C27H27NO3S — CID 129012318

IUPAC1-(5,5-dioxo-2-phenylmethoxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine
SMILESCC(CC1=C2c3ccccc3S(=O)(=O)C2c2ccc(OCc3ccccc3)cc21)N(C)C
InChIInChI=1S/C27H27NO3S/c1-18(28(2)3)15-24-23-16-20(31-17-19-9-5-4-6-10-19)13-14-21(23)27-26(24)22-11-7-8-12-25(22)32(27,29)30/h4-14,16,18,27H,15,17H2,1-3H3
InChIKeyJZZWCADPFIUFMQ-UHFFFAOYSA-N
MW445.58 g/mol
LogP5.36
Rot. Bonds6

About 1-(5,5-dioxo-2-phenylmethoxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine

1-(5,5-dioxo-2-phenylmethoxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine (PubChem CID 129012318) has the molecular formula C27H27NO3S and a molecular weight of 445.58 g/mol. Its IUPAC name is 1-(5,5-dioxo-2-phenylmethoxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine.

Molecular Properties

Compound Name1-(5,5-dioxo-2-phenylmethoxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine
PubChem CID129012318
Molecular FormulaC27H27NO3S
Molecular Weight445.58 g/mol
Exact Mass445.17
IUPAC Name1-(5,5-dioxo-2-phenylmethoxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine
SMILESCC(CC1=C2c3ccccc3S(=O)(=O)C2c2ccc(OCc3ccccc3)cc21)N(C)C
InChIInChI=1S/C27H27NO3S/c1-18(28(2)3)15-24-23-16-20(31-17-19-9-5-4-6-10-19)13-14-21(23)27-26(24)22-11-7-8-12-25(22)32(27,29)30/h4-14,16,18,27H,15,17H2,1-3H3
InChIKeyJZZWCADPFIUFMQ-UHFFFAOYSA-N
XLogP5.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dioxo-2-phenylmethoxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine?
The IUPAC name of 1-(5,5-dioxo-2-phenylmethoxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine (CID 129012318) is 1-(5,5-dioxo-2-phenylmethoxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine.
What is the SMILES notation for 1-(5,5-dioxo-2-phenylmethoxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine?
The canonical SMILES for 1-(5,5-dioxo-2-phenylmethoxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine is CC(CC1=C2c3ccccc3S(=O)(=O)C2c2ccc(OCc3ccccc3)cc21)N(C)C.
What is the InChIKey of 1-(5,5-dioxo-2-phenylmethoxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine?
The InChIKey is JZZWCADPFIUFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3S/c1-18(28(2)3)15-24-23-16-20(31-17-19-9-5-4-6-10-19)13-14-21(23)27-26(24)22-11-7-8-12-25(22)32(27,29)30/h4-14,16,18,27H,15,17H2,1-3H3.
What are the key properties of 1-(5,5-dioxo-2-phenylmethoxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine?
1-(5,5-dioxo-2-phenylmethoxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine has a molecular weight of 445.58 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dioxo-2-phenylmethoxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine is sourced from PubChem (CID 129012318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).