ethyl 2-chloro-4-[[(2R)-1-(2-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate

C20H23ClN2O4S — CID 100751752

IUPACethyl 2-chloro-4-[[(2R)-1-(2-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N[C@H](C)COc2ccccc2OC)cc1Cl
InChIInChI=1S/C20H23ClN2O4S/c1-4-26-19(24)15-10-9-14(11-16(15)21)23-20(28)22-13(2)12-27-18-8-6-5-7-17(18)25-3/h5-11,13H,4,12H2,1-3H3,(H2,22,23,28)/t13-/m1/s1
InChIKeyYNRNRALELFRLJK-CYBMUJFWSA-N
MW422.93 g/mol
LogP4.28
Rot. Bonds8

About ethyl 2-chloro-4-[[(2R)-1-(2-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate

ethyl 2-chloro-4-[[(2R)-1-(2-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate (PubChem CID 100751752) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[(2R)-1-(2-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[(2R)-1-(2-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
PubChem CID100751752
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Nameethyl 2-chloro-4-[[(2R)-1-(2-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N[C@H](C)COc2ccccc2OC)cc1Cl
InChIInChI=1S/C20H23ClN2O4S/c1-4-26-19(24)15-10-9-14(11-16(15)21)23-20(28)22-13(2)12-27-18-8-6-5-7-17(18)25-3/h5-11,13H,4,12H2,1-3H3,(H2,22,23,28)/t13-/m1/s1
InChIKeyYNRNRALELFRLJK-CYBMUJFWSA-N
XLogP4.28
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751450
ethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate
CID 133197031
ethyl 2-chloro-5-[[(2S)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100580396
methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100706696
1-(3,4-dimethoxyphenyl)-3-[(2R)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751257
ethyl 2-chloro-4-[1-(2-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133217048
1-[1-(2-methoxyphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 133217120
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 100751024
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 133217145
ethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133215297
1-(4-fluorophenyl)-3-[(2R)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751303
ethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate
CID 133154711

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[(2R)-1-(2-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[(2R)-1-(2-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate (CID 100751752) is ethyl 2-chloro-4-[[(2R)-1-(2-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[(2R)-1-(2-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[(2R)-1-(2-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)N[C@H](C)COc2ccccc2OC)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[(2R)-1-(2-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate?
The InChIKey is YNRNRALELFRLJK-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-4-26-19(24)15-10-9-14(11-16(15)21)23-20(28)22-13(2)12-27-18-8-6-5-7-17(18)25-3/h5-11,13H,4,12H2,1-3H3,(H2,22,23,28)/t13-/m1/s1.
What are the key properties of ethyl 2-chloro-4-[[(2R)-1-(2-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate?
ethyl 2-chloro-4-[[(2R)-1-(2-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate has a molecular weight of 422.93 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[(2R)-1-(2-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 100751752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).