ethyl 2-chloro-4-[(1-pyridin-4-ylcyclopentyl)carbamothioylamino]benzoate

C20H22ClN3O2S — CID 100770838

IUPACethyl 2-chloro-4-[(1-pyridin-4-ylcyclopentyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC2(c3ccncc3)CCCC2)cc1Cl
InChIInChI=1S/C20H22ClN3O2S/c1-2-26-18(25)16-6-5-15(13-17(16)21)23-19(27)24-20(9-3-4-10-20)14-7-11-22-12-8-14/h5-8,11-13H,2-4,9-10H2,1H3,(H2,23,24,27)
InChIKeyVZUNMVUFOKUICE-UHFFFAOYSA-N
MW403.94 g/mol
LogP4.67
Rot. Bonds5

About ethyl 2-chloro-4-[(1-pyridin-4-ylcyclopentyl)carbamothioylamino]benzoate

ethyl 2-chloro-4-[(1-pyridin-4-ylcyclopentyl)carbamothioylamino]benzoate (PubChem CID 100770838) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is ethyl 2-chloro-4-[(1-pyridin-4-ylcyclopentyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[(1-pyridin-4-ylcyclopentyl)carbamothioylamino]benzoate
PubChem CID100770838
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Nameethyl 2-chloro-4-[(1-pyridin-4-ylcyclopentyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC2(c3ccncc3)CCCC2)cc1Cl
InChIInChI=1S/C20H22ClN3O2S/c1-2-26-18(25)16-6-5-15(13-17(16)21)23-19(27)24-20(9-3-4-10-20)14-7-11-22-12-8-14/h5-8,11-13H,2-4,9-10H2,1H3,(H2,23,24,27)
InChIKeyVZUNMVUFOKUICE-UHFFFAOYSA-N
XLogP4.67
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100767724
ethyl 2-chloro-4-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
CID 100770883
ethyl 2-chloro-5-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate
CID 100770740
ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate
CID 100663722
1-(4-bromo-3-chlorophenyl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea
CID 100769265
ethyl 2-chloro-5-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
CID 100770772
1-(3-chloro-4-fluorophenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100768468
1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100766059
ethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate
CID 133197031
ethyl 2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)benzoate
CID 133215221
1-(6-methoxy-3-pyridinyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100772607
ethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133215297

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[(1-pyridin-4-ylcyclopentyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[(1-pyridin-4-ylcyclopentyl)carbamothioylamino]benzoate (CID 100770838) is ethyl 2-chloro-4-[(1-pyridin-4-ylcyclopentyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[(1-pyridin-4-ylcyclopentyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[(1-pyridin-4-ylcyclopentyl)carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NC2(c3ccncc3)CCCC2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[(1-pyridin-4-ylcyclopentyl)carbamothioylamino]benzoate?
The InChIKey is VZUNMVUFOKUICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-2-26-18(25)16-6-5-15(13-17(16)21)23-19(27)24-20(9-3-4-10-20)14-7-11-22-12-8-14/h5-8,11-13H,2-4,9-10H2,1H3,(H2,23,24,27).
What are the key properties of ethyl 2-chloro-4-[(1-pyridin-4-ylcyclopentyl)carbamothioylamino]benzoate?
ethyl 2-chloro-4-[(1-pyridin-4-ylcyclopentyl)carbamothioylamino]benzoate has a molecular weight of 403.94 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[(1-pyridin-4-ylcyclopentyl)carbamothioylamino]benzoate is sourced from PubChem (CID 100770838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).