1-cyclohexylsulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindole

C23H20N2O2S3 — CID 156685662

IUPAC1-cyclohexylsulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindole
SMILES[C-]#[N+]c1sccc1-c1c(-c2cccs2)n(S(=O)(=O)C2CCCCC2)c2ccccc12
InChIInChI=1S/C23H20N2O2S3/c1-24-23-18(13-15-29-23)21-17-10-5-6-11-19(17)25(22(21)20-12-7-14-28-20)30(26,27)16-8-3-2-4-9-16/h5-7,10-16H,2-4,8-9H2
InChIKeyINCTWSMRTZTNKO-UHFFFAOYSA-N
MW452.63 g/mol
LogP7.16
Rot. Bonds4

About 1-cyclohexylsulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindole

1-cyclohexylsulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindole (PubChem CID 156685662) has the molecular formula C23H20N2O2S3 and a molecular weight of 452.63 g/mol. Its IUPAC name is 1-cyclohexylsulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindole.

Molecular Properties

Compound Name1-cyclohexylsulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindole
PubChem CID156685662
Molecular FormulaC23H20N2O2S3
Molecular Weight452.63 g/mol
Exact Mass452.07
IUPAC Name1-cyclohexylsulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindole
SMILES[C-]#[N+]c1sccc1-c1c(-c2cccs2)n(S(=O)(=O)C2CCCCC2)c2ccccc12
InChIInChI=1S/C23H20N2O2S3/c1-24-23-18(13-15-29-23)21-17-10-5-6-11-19(17)25(22(21)20-12-7-14-28-20)30(26,27)16-8-3-2-4-9-16/h5-7,10-16H,2-4,8-9H2
InChIKeyINCTWSMRTZTNKO-UHFFFAOYSA-N
XLogP7.16
TPSA43.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylsulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindole?
The IUPAC name of 1-cyclohexylsulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindole (CID 156685662) is 1-cyclohexylsulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindole.
What is the SMILES notation for 1-cyclohexylsulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindole?
The canonical SMILES for 1-cyclohexylsulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindole is [C-]#[N+]c1sccc1-c1c(-c2cccs2)n(S(=O)(=O)C2CCCCC2)c2ccccc12.
What is the InChIKey of 1-cyclohexylsulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindole?
The InChIKey is INCTWSMRTZTNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S3/c1-24-23-18(13-15-29-23)21-17-10-5-6-11-19(17)25(22(21)20-12-7-14-28-20)30(26,27)16-8-3-2-4-9-16/h5-7,10-16H,2-4,8-9H2.
What are the key properties of 1-cyclohexylsulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindole?
1-cyclohexylsulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindole has a molecular weight of 452.63 g/mol, XLogP of 7.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylsulfonyl-3-(2-isocyanothiophen-3-yl)-2-thiophen-2-ylindole is sourced from PubChem (CID 156685662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).