methyl 5-[(2-methoxybenzoyl)carbamothioylamino]-2-morpholin-4-ylbenzoate

C21H23N3O5S — CID 42536141

IUPACmethyl 5-[(2-methoxybenzoyl)carbamothioylamino]-2-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(NC(=S)NC(=O)c2ccccc2OC)ccc1N1CCOCC1
InChIInChI=1S/C21H23N3O5S/c1-27-18-6-4-3-5-15(18)19(25)23-21(30)22-14-7-8-17(16(13-14)20(26)28-2)24-9-11-29-12-10-24/h3-8,13H,9-12H2,1-2H3,(H2,22,23,25,30)
InChIKeyQQEFDNSIXOPHTE-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.45
Rot. Bonds5

About methyl 5-[(2-methoxybenzoyl)carbamothioylamino]-2-morpholin-4-ylbenzoate

methyl 5-[(2-methoxybenzoyl)carbamothioylamino]-2-morpholin-4-ylbenzoate (PubChem CID 42536141) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is methyl 5-[(2-methoxybenzoyl)carbamothioylamino]-2-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(2-methoxybenzoyl)carbamothioylamino]-2-morpholin-4-ylbenzoate
PubChem CID42536141
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Namemethyl 5-[(2-methoxybenzoyl)carbamothioylamino]-2-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(NC(=S)NC(=O)c2ccccc2OC)ccc1N1CCOCC1
InChIInChI=1S/C21H23N3O5S/c1-27-18-6-4-3-5-15(18)19(25)23-21(30)22-14-7-8-17(16(13-14)20(26)28-2)24-9-11-29-12-10-24/h3-8,13H,9-12H2,1-2H3,(H2,22,23,25,30)
InChIKeyQQEFDNSIXOPHTE-UHFFFAOYSA-N
XLogP2.45
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(2-methoxybenzoyl)amino]-2-morpholin-4-ylbenzoate;hydrochloride
CID 163326534
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1009742
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 22777290
methyl 2-morpholin-4-yl-5-[(2-phenylacetyl)amino]benzoate
CID 7328433
methyl 5-[(2,6-dichlorobenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 2809863
5-bromo-2-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1290230
N-(5-amino-2-morpholin-4-ylphenyl)-2-methoxybenzamide
CID 91675331
methyl 5-(benzylamino)-2-morpholin-4-ylbenzoate
CID 2032115
2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1343028
2-methoxy-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]benzamide
CID 713343
2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 5213183
methyl 5-[(3-ethoxybenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 6463110

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-methoxybenzoyl)carbamothioylamino]-2-morpholin-4-ylbenzoate?
The IUPAC name of methyl 5-[(2-methoxybenzoyl)carbamothioylamino]-2-morpholin-4-ylbenzoate (CID 42536141) is methyl 5-[(2-methoxybenzoyl)carbamothioylamino]-2-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 5-[(2-methoxybenzoyl)carbamothioylamino]-2-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 5-[(2-methoxybenzoyl)carbamothioylamino]-2-morpholin-4-ylbenzoate is COC(=O)c1cc(NC(=S)NC(=O)c2ccccc2OC)ccc1N1CCOCC1.
What is the InChIKey of methyl 5-[(2-methoxybenzoyl)carbamothioylamino]-2-morpholin-4-ylbenzoate?
The InChIKey is QQEFDNSIXOPHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-27-18-6-4-3-5-15(18)19(25)23-21(30)22-14-7-8-17(16(13-14)20(26)28-2)24-9-11-29-12-10-24/h3-8,13H,9-12H2,1-2H3,(H2,22,23,25,30).
What are the key properties of methyl 5-[(2-methoxybenzoyl)carbamothioylamino]-2-morpholin-4-ylbenzoate?
methyl 5-[(2-methoxybenzoyl)carbamothioylamino]-2-morpholin-4-ylbenzoate has a molecular weight of 429.50 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-methoxybenzoyl)carbamothioylamino]-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 42536141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).