N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide

C23H24N4O2S2 — CID 55331923

IUPACN'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)c3csc4c3CCCC4)cc2)n1
InChIInChI=1S/C23H24N4O2S2/c1-14-11-15(2)25-23(24-14)31-12-16-7-9-17(10-8-16)21(28)26-27-22(29)19-13-30-20-6-4-3-5-18(19)20/h7-11,13H,3-6,12H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyMEPQTMFGUAMEGJ-UHFFFAOYSA-N
MW452.61 g/mol
LogP4.40
Rot. Bonds5

About N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide

N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide (PubChem CID 55331923) has the molecular formula C23H24N4O2S2 and a molecular weight of 452.61 g/mol. Its IUPAC name is N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide.

Molecular Properties

Compound NameN'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
PubChem CID55331923
Molecular FormulaC23H24N4O2S2
Molecular Weight452.61 g/mol
Exact Mass452.13
IUPAC NameN'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)c3csc4c3CCCC4)cc2)n1
InChIInChI=1S/C23H24N4O2S2/c1-14-11-15(2)25-23(24-14)31-12-16-7-9-17(10-8-16)21(28)26-27-22(29)19-13-30-20-6-4-3-5-18(19)20/h7-11,13H,3-6,12H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyMEPQTMFGUAMEGJ-UHFFFAOYSA-N
XLogP4.40
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4-(methylsulfanylmethyl)benzohydrazide
CID 24535754
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide
CID 16546762
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3-ethylthiophene-2-carbohydrazide
CID 60564442
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-1,3-benzodioxole-4-carbohydrazide
CID 55837240
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-(1-thiophen-2-ylethenyl)benzohydrazide
CID 2457781
N'-(5-methylthiophene-3-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
CID 3119755
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-fluoro-4-methoxybenzohydrazide
CID 35360347
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide
CID 16546764
N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 43004341
N-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 55605135
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide
CID 24640496
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[1-(2-ethoxyethyl)cyclobutanecarbonyl]benzohydrazide
CID 71846212

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide?
The IUPAC name of N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide (CID 55331923) is N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide.
What is the SMILES notation for N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide?
The canonical SMILES for N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide is Cc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)c3csc4c3CCCC4)cc2)n1.
What is the InChIKey of N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide?
The InChIKey is MEPQTMFGUAMEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S2/c1-14-11-15(2)25-23(24-14)31-12-16-7-9-17(10-8-16)21(28)26-27-22(29)19-13-30-20-6-4-3-5-18(19)20/h7-11,13H,3-6,12H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide?
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide has a molecular weight of 452.61 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide is sourced from PubChem (CID 55331923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).