N'-(3,4-dimethoxybenzoyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide

C22H20N2O4S — CID 25393836

IUPACN'-(3,4-dimethoxybenzoyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)c2cc3c(s2)-c2ccccc2CC3)cc1OC
InChIInChI=1S/C22H20N2O4S/c1-27-17-10-9-15(11-18(17)28-2)21(25)23-24-22(26)19-12-14-8-7-13-5-3-4-6-16(13)20(14)29-19/h3-6,9-12H,7-8H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyJSOMLXIYVGZEBR-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.61
Rot. Bonds4

About N'-(3,4-dimethoxybenzoyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide

N'-(3,4-dimethoxybenzoyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide (PubChem CID 25393836) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is N'-(3,4-dimethoxybenzoyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide.

Molecular Properties

Compound NameN'-(3,4-dimethoxybenzoyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
PubChem CID25393836
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC NameN'-(3,4-dimethoxybenzoyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)c2cc3c(s2)-c2ccccc2CC3)cc1OC
InChIInChI=1S/C22H20N2O4S/c1-27-17-10-9-15(11-18(17)28-2)21(25)23-24-22(26)19-12-14-8-7-13-5-3-4-6-16(13)20(14)29-19/h3-6,9-12H,7-8H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyJSOMLXIYVGZEBR-UHFFFAOYSA-N
XLogP3.61
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-carbamoyl-4,5-dimethoxyphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 60602188
N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 1490444
methyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate
CID 60618704
4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 2826309
4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 27852627
1-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-propan-2-ylthiourea
CID 24559600
N'-(3H-inden-1-yl)-3,4-dimethoxybenzohydrazide
CID 2387636
4,5-dihydrobenzo[g][1]benzothiole-2-carbonylsulfamic acid
CID 137370062
N-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 46533370
N'-(3,4-dimethoxybenzoyl)-2,6-dimethoxybenzohydrazide
CID 1210380
N-(4-methyl-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 35027260
N-[1-(oxolan-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 42950887

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dimethoxybenzoyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide?
The IUPAC name of N'-(3,4-dimethoxybenzoyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide (CID 25393836) is N'-(3,4-dimethoxybenzoyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide.
What is the SMILES notation for N'-(3,4-dimethoxybenzoyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide?
The canonical SMILES for N'-(3,4-dimethoxybenzoyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide is COc1ccc(C(=O)NNC(=O)c2cc3c(s2)-c2ccccc2CC3)cc1OC.
What is the InChIKey of N'-(3,4-dimethoxybenzoyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide?
The InChIKey is JSOMLXIYVGZEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-27-17-10-9-15(11-18(17)28-2)21(25)23-24-22(26)19-12-14-8-7-13-5-3-4-6-16(13)20(14)29-19/h3-6,9-12H,7-8H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N'-(3,4-dimethoxybenzoyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide?
N'-(3,4-dimethoxybenzoyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide has a molecular weight of 408.48 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dimethoxybenzoyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide is sourced from PubChem (CID 25393836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).