5-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide

C23H21ClN4O3S — CID 46543804

IUPAC5-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)C3Cc4cc(Cl)ccc4O3)cc2)n1
InChIInChI=1S/C23H21ClN4O3S/c1-13-9-14(2)26-23(25-13)32-12-15-3-5-16(6-4-15)21(29)27-28-22(30)20-11-17-10-18(24)7-8-19(17)31-20/h3-10,20H,11-12H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyMXIXGNMXYAPNID-UHFFFAOYSA-N
MW468.97 g/mol
LogP3.80
Rot. Bonds5

About 5-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide

5-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide (PubChem CID 46543804) has the molecular formula C23H21ClN4O3S and a molecular weight of 468.97 g/mol. Its IUPAC name is 5-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound Name5-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide
PubChem CID46543804
Molecular FormulaC23H21ClN4O3S
Molecular Weight468.97 g/mol
Exact Mass468.10
IUPAC Name5-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)C3Cc4cc(Cl)ccc4O3)cc2)n1
InChIInChI=1S/C23H21ClN4O3S/c1-13-9-14(2)26-23(25-13)32-12-15-3-5-16(6-4-15)21(29)27-28-22(30)20-11-17-10-18(24)7-8-19(17)31-20/h3-10,20H,11-12H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyMXIXGNMXYAPNID-UHFFFAOYSA-N
XLogP3.80
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 53.80
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

6-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 55414152
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4-(methylsulfanylmethyl)benzohydrazide
CID 24535754
N'-[2-(4-chlorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 24535782
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-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 55376302
N'-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]-5-methylpyrazine-2-carbohydrazide
CID 43002203
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-1,3-benzodioxole-4-carbohydrazide
CID 55837240
4-chloro-N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzohydrazide
CID 40544516
(2S)-N'-(3-chlorobenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide
CID 9086711
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide
CID 16546764
N-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 55605135

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide?
The IUPAC name of 5-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide (CID 46543804) is 5-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for 5-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide?
The canonical SMILES for 5-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide is Cc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)C3Cc4cc(Cl)ccc4O3)cc2)n1.
What is the InChIKey of 5-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide?
The InChIKey is MXIXGNMXYAPNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3S/c1-13-9-14(2)26-23(25-13)32-12-15-3-5-16(6-4-15)21(29)27-28-22(30)20-11-17-10-18(24)7-8-19(17)31-20/h3-10,20H,11-12H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of 5-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide?
5-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide has a molecular weight of 468.97 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 46543804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).