2-methyl-7-nitro-3,3-diphenyl-[1]benzothiolo[3,2-b]pyrrole

C23H16N2O2S — CID 101435818

IUPAC2-methyl-7-nitro-3,3-diphenyl-[1]benzothiolo[3,2-b]pyrrole
SMILESCC1=Nc2c(sc3ccc([N+](=O)[O-])cc23)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H16N2O2S/c1-15-23(16-8-4-2-5-9-16,17-10-6-3-7-11-17)22-21(24-15)19-14-18(25(26)27)12-13-20(19)28-22/h2-14H,1H3
InChIKeyKWNCWBGTELKCBP-UHFFFAOYSA-N
MW384.46 g/mol
LogP6.25
Rot. Bonds3

About 2-methyl-7-nitro-3,3-diphenyl-[1]benzothiolo[3,2-b]pyrrole

2-methyl-7-nitro-3,3-diphenyl-[1]benzothiolo[3,2-b]pyrrole (PubChem CID 101435818) has the molecular formula C23H16N2O2S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-methyl-7-nitro-3,3-diphenyl-[1]benzothiolo[3,2-b]pyrrole.

Molecular Properties

Compound Name2-methyl-7-nitro-3,3-diphenyl-[1]benzothiolo[3,2-b]pyrrole
PubChem CID101435818
Molecular FormulaC23H16N2O2S
Molecular Weight384.46 g/mol
Exact Mass384.09
IUPAC Name2-methyl-7-nitro-3,3-diphenyl-[1]benzothiolo[3,2-b]pyrrole
SMILESCC1=Nc2c(sc3ccc([N+](=O)[O-])cc23)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H16N2O2S/c1-15-23(16-8-4-2-5-9-16,17-10-6-3-7-11-17)22-21(24-15)19-14-18(25(26)27)12-13-20(19)28-22/h2-14H,1H3
InChIKeyKWNCWBGTELKCBP-UHFFFAOYSA-N
XLogP6.25
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.46
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-nitro-3,3-diphenyl-[1]benzothiolo[3,2-b]pyrrole?
The IUPAC name of 2-methyl-7-nitro-3,3-diphenyl-[1]benzothiolo[3,2-b]pyrrole (CID 101435818) is 2-methyl-7-nitro-3,3-diphenyl-[1]benzothiolo[3,2-b]pyrrole.
What is the SMILES notation for 2-methyl-7-nitro-3,3-diphenyl-[1]benzothiolo[3,2-b]pyrrole?
The canonical SMILES for 2-methyl-7-nitro-3,3-diphenyl-[1]benzothiolo[3,2-b]pyrrole is CC1=Nc2c(sc3ccc([N+](=O)[O-])cc23)C1(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-methyl-7-nitro-3,3-diphenyl-[1]benzothiolo[3,2-b]pyrrole?
The InChIKey is KWNCWBGTELKCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O2S/c1-15-23(16-8-4-2-5-9-16,17-10-6-3-7-11-17)22-21(24-15)19-14-18(25(26)27)12-13-20(19)28-22/h2-14H,1H3.
What are the key properties of 2-methyl-7-nitro-3,3-diphenyl-[1]benzothiolo[3,2-b]pyrrole?
2-methyl-7-nitro-3,3-diphenyl-[1]benzothiolo[3,2-b]pyrrole has a molecular weight of 384.46 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-nitro-3,3-diphenyl-[1]benzothiolo[3,2-b]pyrrole is sourced from PubChem (CID 101435818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).