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

C27H33NO3S — CID 129012320

IUPAC1-[2-(cyclohexylmethoxy)-5,5-dioxo-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/C27H33NO3S/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/h7-8,11-14,16,18-19,27H,4-6,9-10,15,17H2,1-3H3
InChIKeyRLDZYTBAMQXYOE-UHFFFAOYSA-N
MW451.63 g/mol
LogP5.74
Rot. Bonds6

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

1-[2-(cyclohexylmethoxy)-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl]-N,N-dimethylpropan-2-amine (PubChem CID 129012320) has the molecular formula C27H33NO3S and a molecular weight of 451.63 g/mol. Its IUPAC name is 1-[2-(cyclohexylmethoxy)-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl]-N,N-dimethylpropan-2-amine.

Molecular Properties

Compound Name1-[2-(cyclohexylmethoxy)-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl]-N,N-dimethylpropan-2-amine
PubChem CID129012320
Molecular FormulaC27H33NO3S
Molecular Weight451.63 g/mol
Exact Mass451.22
IUPAC Name1-[2-(cyclohexylmethoxy)-5,5-dioxo-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/C27H33NO3S/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/h7-8,11-14,16,18-19,27H,4-6,9-10,15,17H2,1-3H3
InChIKeyRLDZYTBAMQXYOE-UHFFFAOYSA-N
XLogP5.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.63
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexylmethoxy)-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl]-N,N-dimethylpropan-2-amine?
The IUPAC name of 1-[2-(cyclohexylmethoxy)-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl]-N,N-dimethylpropan-2-amine (CID 129012320) is 1-[2-(cyclohexylmethoxy)-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl]-N,N-dimethylpropan-2-amine.
What is the SMILES notation for 1-[2-(cyclohexylmethoxy)-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl]-N,N-dimethylpropan-2-amine?
The canonical SMILES for 1-[2-(cyclohexylmethoxy)-5,5-dioxo-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-[2-(cyclohexylmethoxy)-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl]-N,N-dimethylpropan-2-amine?
The InChIKey is RLDZYTBAMQXYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3S/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/h7-8,11-14,16,18-19,27H,4-6,9-10,15,17H2,1-3H3.
What are the key properties of 1-[2-(cyclohexylmethoxy)-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl]-N,N-dimethylpropan-2-amine?
1-[2-(cyclohexylmethoxy)-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl]-N,N-dimethylpropan-2-amine has a molecular weight of 451.63 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexylmethoxy)-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl]-N,N-dimethylpropan-2-amine is sourced from PubChem (CID 129012320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).