[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-methylcarbamimidothioate

C22H31ClN4O5S — CID 142935270

IUPAC[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-methylcarbamimidothioate
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(S/C(=N/N)N(C)N)C(=O)O2)cc1Cl
InChIInChI=1S/C22H31ClN4O5S/c1-27(25)21(26-24)33-19-16(28)12-22(32-20(19)29,14-6-4-5-7-14)9-8-13-10-15(23)18(31-3)11-17(13)30-2/h10-11,14,28H,4-9,12,24-25H2,1-3H3/b26-21+
InChIKeyRQSBPZDZATYVHB-YYADALCUSA-N
MW499.03 g/mol
LogP3.70
Rot. Bonds7

About [2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-methylcarbamimidothioate

[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-methylcarbamimidothioate (PubChem CID 142935270) has the molecular formula C22H31ClN4O5S and a molecular weight of 499.03 g/mol. Its IUPAC name is [2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-methylcarbamimidothioate.

Molecular Properties

Compound Name[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-methylcarbamimidothioate
PubChem CID142935270
Molecular FormulaC22H31ClN4O5S
Molecular Weight499.03 g/mol
Exact Mass498.17
IUPAC Name[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-methylcarbamimidothioate
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(S/C(=N/N)N(C)N)C(=O)O2)cc1Cl
InChIInChI=1S/C22H31ClN4O5S/c1-27(25)21(26-24)33-19-16(28)12-22(32-20(19)29,14-6-4-5-7-14)9-8-13-10-15(23)18(31-3)11-17(13)30-2/h10-11,14,28H,4-9,12,24-25H2,1-3H3/b26-21+
InChIKeyRQSBPZDZATYVHB-YYADALCUSA-N
XLogP3.70
TPSA132.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.03
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-methylcarbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-methylcarbamimidothioate?
The IUPAC name of [2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-methylcarbamimidothioate (CID 142935270) is [2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-methylcarbamimidothioate.
What is the SMILES notation for [2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-methylcarbamimidothioate?
The canonical SMILES for [2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-methylcarbamimidothioate is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(S/C(=N/N)N(C)N)C(=O)O2)cc1Cl.
What is the InChIKey of [2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-methylcarbamimidothioate?
The InChIKey is RQSBPZDZATYVHB-YYADALCUSA-N. The full InChI is InChI=1S/C22H31ClN4O5S/c1-27(25)21(26-24)33-19-16(28)12-22(32-20(19)29,14-6-4-5-7-14)9-8-13-10-15(23)18(31-3)11-17(13)30-2/h10-11,14,28H,4-9,12,24-25H2,1-3H3/b26-21+.
What are the key properties of [2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-methylcarbamimidothioate?
[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-methylcarbamimidothioate has a molecular weight of 499.03 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-methylcarbamimidothioate is sourced from PubChem (CID 142935270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).