2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carbothioic S-acid

C19H18N2O2S — CID 87846358

IUPAC2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carbothioic S-acid
SMILESCc1nc2c3c(c(C(=O)S)cc2n1C)CCC(c1ccccc1)O3
InChIInChI=1S/C19H18N2O2S/c1-11-20-17-15(21(11)2)10-14(19(22)24)13-8-9-16(23-18(13)17)12-6-4-3-5-7-12/h3-7,10,16H,8-9H2,1-2H3,(H,22,24)
InChIKeyGFBBZUXHFCFKNY-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.02
Rot. Bonds2

About 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carbothioic S-acid

2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carbothioic S-acid (PubChem CID 87846358) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carbothioic S-acid.

Molecular Properties

Compound Name2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carbothioic S-acid
PubChem CID87846358
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carbothioic S-acid
SMILESCc1nc2c3c(c(C(=O)S)cc2n1C)CCC(c1ccccc1)O3
InChIInChI=1S/C19H18N2O2S/c1-11-20-17-15(21(11)2)10-14(19(22)24)13-8-9-16(23-18(13)17)12-6-4-3-5-7-12/h3-7,10,16H,8-9H2,1-2H3,(H,22,24)
InChIKeyGFBBZUXHFCFKNY-UHFFFAOYSA-N
XLogP4.02
TPSA44.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carbothioic S-acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylate
CID 69135072
3-methyl-8-phenyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylic acid
CID 91324906
(8S)-8-(4-chlorophenyl)-N,2,3-trimethyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 46220721
2-cyclopropyl-N,N,3-trimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 69135071
5-(methoxymethyl)-2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole
CID 69135066
(8S)-8-(2-ethylphenyl)-N,N,2,3-tetramethyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 15602799
(8S)-N,2,3-trimethyl-8-(2-propan-2-ylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 15603116
(8S)-N,2,3-trimethyl-8-naphthalen-1-yl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 15603322
(8S)-N-cyclopropyl-2,3-dimethyl-8-thiophen-3-yl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 15603536
(8S)-N,N,2-trimethyl-8-phenyl-3-(2-trimethylsilylethoxymethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 15604455
[(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-(3-methoxyazetidin-1-yl)methanone
CID 24996827
azetidin-1-yl-[(8S)-2,3-dimethyl-8-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]methanone
CID 15603980

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carbothioic S-acid?
The IUPAC name of 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carbothioic S-acid (CID 87846358) is 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carbothioic S-acid.
What is the SMILES notation for 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carbothioic S-acid?
The canonical SMILES for 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carbothioic S-acid is Cc1nc2c3c(c(C(=O)S)cc2n1C)CCC(c1ccccc1)O3.
What is the InChIKey of 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carbothioic S-acid?
The InChIKey is GFBBZUXHFCFKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-11-20-17-15(21(11)2)10-14(19(22)24)13-8-9-16(23-18(13)17)12-6-4-3-5-7-12/h3-7,10,16H,8-9H2,1-2H3,(H,22,24).
What are the key properties of 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carbothioic S-acid?
2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carbothioic S-acid has a molecular weight of 338.43 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carbothioic S-acid is sourced from PubChem (CID 87846358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).