ethyl 2-chloro-5-[[(2S)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate

C20H23ClN2O4S — CID 100580396

IUPACethyl 2-chloro-5-[[(2S)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=S)N[C@@H](C)COc2ccc(OC)cc2)ccc1Cl
InChIInChI=1S/C20H23ClN2O4S/c1-4-26-19(24)17-11-14(5-10-18(17)21)23-20(28)22-13(2)12-27-16-8-6-15(25-3)7-9-16/h5-11,13H,4,12H2,1-3H3,(H2,22,23,28)/t13-/m0/s1
InChIKeyDNKRUUXSUAMQTK-ZDUSSCGKSA-N
MW422.93 g/mol
LogP4.28
Rot. Bonds8

About ethyl 2-chloro-5-[[(2S)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate

ethyl 2-chloro-5-[[(2S)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate (PubChem CID 100580396) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[(2S)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[(2S)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
PubChem CID100580396
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Nameethyl 2-chloro-5-[[(2S)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=S)N[C@@H](C)COc2ccc(OC)cc2)ccc1Cl
InChIInChI=1S/C20H23ClN2O4S/c1-4-26-19(24)17-11-14(5-10-18(17)21)23-20(28)22-13(2)12-27-16-8-6-15(25-3)7-9-16/h5-11,13H,4,12H2,1-3H3,(H2,22,23,28)/t13-/m0/s1
InChIKeyDNKRUUXSUAMQTK-ZDUSSCGKSA-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

ethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591636
ethyl 2-chloro-4-[[(2R)-1-(2-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100751752
1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100580130
1-(4-chlorophenyl)-3-[1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 133196943
methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100706696
1-(4-methoxyphenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100707948
1-(3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579548
methyl 4-chloro-3-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100580225
1-(3,4-dimethoxyphenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579748
1-(3-chloro-4-methoxyphenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100708208
1-(3,5-dimethylphenyl)-3-[1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 133196938
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(3-methoxyphenyl)thiourea
CID 100579625

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[(2S)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[(2S)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate (CID 100580396) is ethyl 2-chloro-5-[[(2S)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[(2S)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[(2S)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate is CCOC(=O)c1cc(NC(=S)N[C@@H](C)COc2ccc(OC)cc2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[(2S)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate?
The InChIKey is DNKRUUXSUAMQTK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-4-26-19(24)17-11-14(5-10-18(17)21)23-20(28)22-13(2)12-27-16-8-6-15(25-3)7-9-16/h5-11,13H,4,12H2,1-3H3,(H2,22,23,28)/t13-/m0/s1.
What are the key properties of ethyl 2-chloro-5-[[(2S)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate?
ethyl 2-chloro-5-[[(2S)-1-(4-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-5-[[(2S)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 100580396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).