6-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide

C24H23ClN4O3S — CID 55414152

IUPAC6-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)C3COc4ccc(Cl)cc4C3)cc2)n1
InChIInChI=1S/C24H23ClN4O3S/c1-14-9-15(2)27-24(26-14)33-13-16-3-5-17(6-4-16)22(30)28-29-23(31)19-10-18-11-20(25)7-8-21(18)32-12-19/h3-9,11,19H,10,12-13H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyALVFMQVLZPPBJE-UHFFFAOYSA-N
MW482.99 g/mol
LogP4.05
Rot. Bonds5

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

6-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide (PubChem CID 55414152) has the molecular formula C24H23ClN4O3S and a molecular weight of 482.99 g/mol. Its IUPAC name is 6-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide.

Molecular Properties

Compound Name6-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
PubChem CID55414152
Molecular FormulaC24H23ClN4O3S
Molecular Weight482.99 g/mol
Exact Mass482.12
IUPAC Name6-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)C3COc4ccc(Cl)cc4C3)cc2)n1
InChIInChI=1S/C24H23ClN4O3S/c1-14-9-15(2)27-24(26-14)33-13-16-3-5-17(6-4-16)22(30)28-29-23(31)19-10-18-11-20(25)7-8-21(18)32-12-19/h3-9,11,19H,10,12-13H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyALVFMQVLZPPBJE-UHFFFAOYSA-N
XLogP4.05
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 54.05
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

5-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide
CID 46543804
(3R)-6-chloro-N'-(4-fluorobenzoyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 8870613
(3R)-6-chloro-N'-(4-nitrobenzoyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 8869414
6-chloro-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 46652914
N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 47118648
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4-(methylsulfanylmethyl)benzohydrazide
CID 24535754
(3S)-6-chloro-N'-(2-chlorobenzoyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 8870253
(3S)-6-chloro-N'-(furan-2-carbonyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 9086828
6-chloro-N'-(3-methoxy-4-propoxybenzoyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 46656679
N'-[2-(4-chlorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 24535782
6-chloro-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 17461192
N-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 55376302

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide?
The IUPAC name of 6-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide (CID 55414152) is 6-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide.
What is the SMILES notation for 6-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide?
The canonical SMILES for 6-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide is Cc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)C3COc4ccc(Cl)cc4C3)cc2)n1.
What is the InChIKey of 6-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide?
The InChIKey is ALVFMQVLZPPBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3S/c1-14-9-15(2)27-24(26-14)33-13-16-3-5-17(6-4-16)22(30)28-29-23(31)19-10-18-11-20(25)7-8-21(18)32-12-19/h3-9,11,19H,10,12-13H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of 6-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide?
6-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide has a molecular weight of 482.99 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide is sourced from PubChem (CID 55414152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).