N-cyclopropyl-4-methyl-3-(2-oxospiro[1H-indole-3,4'-thian-1-ium]-6-yl)benzamide

C23H25N2O2S+ — CID 149319928

IUPACN-cyclopropyl-4-methyl-3-(2-oxospiro[1H-indole-3,4'-thian-1-ium]-6-yl)benzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CC[SH+]CC1
InChIInChI=1S/C23H24N2O2S/c1-14-2-3-16(21(26)24-17-5-6-17)12-18(14)15-4-7-19-20(13-15)25-22(27)23(19)8-10-28-11-9-23/h2-4,7,12-13,17H,5-6,8-11H2,1H3,(H,24,26)(H,25,27)/p+1
InChIKeyYAGLTDOTGUWDOZ-UHFFFAOYSA-O
MW393.53 g/mol
LogP3.35
Rot. Bonds3

About N-cyclopropyl-4-methyl-3-(2-oxospiro[1H-indole-3,4'-thian-1-ium]-6-yl)benzamide

N-cyclopropyl-4-methyl-3-(2-oxospiro[1H-indole-3,4'-thian-1-ium]-6-yl)benzamide (PubChem CID 149319928) has the molecular formula C23H25N2O2S+ and a molecular weight of 393.53 g/mol. Its IUPAC name is N-cyclopropyl-4-methyl-3-(2-oxospiro[1H-indole-3,4'-thian-1-ium]-6-yl)benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methyl-3-(2-oxospiro[1H-indole-3,4'-thian-1-ium]-6-yl)benzamide
PubChem CID149319928
Molecular FormulaC23H25N2O2S+
Molecular Weight393.53 g/mol
Exact Mass393.16
IUPAC NameN-cyclopropyl-4-methyl-3-(2-oxospiro[1H-indole-3,4'-thian-1-ium]-6-yl)benzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CC[SH+]CC1
InChIInChI=1S/C23H24N2O2S/c1-14-2-3-16(21(26)24-17-5-6-17)12-18(14)15-4-7-19-20(13-15)25-22(27)23(19)8-10-28-11-9-23/h2-4,7,12-13,17H,5-6,8-11H2,1H3,(H,24,26)(H,25,27)/p+1
InChIKeyYAGLTDOTGUWDOZ-UHFFFAOYSA-O
XLogP3.35
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methyl-3-(2-oxospiro[1H-indole-3,4'-thian-1-ium]-6-yl)benzamide?
The IUPAC name of N-cyclopropyl-4-methyl-3-(2-oxospiro[1H-indole-3,4'-thian-1-ium]-6-yl)benzamide (CID 149319928) is N-cyclopropyl-4-methyl-3-(2-oxospiro[1H-indole-3,4'-thian-1-ium]-6-yl)benzamide.
What is the SMILES notation for N-cyclopropyl-4-methyl-3-(2-oxospiro[1H-indole-3,4'-thian-1-ium]-6-yl)benzamide?
The canonical SMILES for N-cyclopropyl-4-methyl-3-(2-oxospiro[1H-indole-3,4'-thian-1-ium]-6-yl)benzamide is Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CC[SH+]CC1.
What is the InChIKey of N-cyclopropyl-4-methyl-3-(2-oxospiro[1H-indole-3,4'-thian-1-ium]-6-yl)benzamide?
The InChIKey is YAGLTDOTGUWDOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N2O2S/c1-14-2-3-16(21(26)24-17-5-6-17)12-18(14)15-4-7-19-20(13-15)25-22(27)23(19)8-10-28-11-9-23/h2-4,7,12-13,17H,5-6,8-11H2,1H3,(H,24,26)(H,25,27)/p+1.
What are the key properties of N-cyclopropyl-4-methyl-3-(2-oxospiro[1H-indole-3,4'-thian-1-ium]-6-yl)benzamide?
N-cyclopropyl-4-methyl-3-(2-oxospiro[1H-indole-3,4'-thian-1-ium]-6-yl)benzamide has a molecular weight of 393.53 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methyl-3-(2-oxospiro[1H-indole-3,4'-thian-1-ium]-6-yl)benzamide is sourced from PubChem (CID 149319928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).