methyl 2-[2-[(4-carbamoylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoate

C19H20N2O4S — CID 51121031

IUPACmethyl 2-[2-[(4-carbamoylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H20N2O4S/c1-12(19(24)25-2)26-16-6-4-3-5-15(16)18(23)21-11-13-7-9-14(10-8-13)17(20)22/h3-10,12H,11H2,1-2H3,(H2,20,22)(H,21,23)
InChIKeyJMEMDPKEYJLMFW-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.37
Rot. Bonds7

About methyl 2-[2-[(4-carbamoylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoate

methyl 2-[2-[(4-carbamoylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoate (PubChem CID 51121031) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is methyl 2-[2-[(4-carbamoylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-carbamoylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoate
PubChem CID51121031
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Namemethyl 2-[2-[(4-carbamoylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H20N2O4S/c1-12(19(24)25-2)26-16-6-4-3-5-15(16)18(23)21-11-13-7-9-14(10-8-13)17(20)22/h3-10,12H,11H2,1-2H3,(H2,20,22)(H,21,23)
InChIKeyJMEMDPKEYJLMFW-UHFFFAOYSA-N
XLogP2.37
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(prop-2-ynylcarbamoyl)phenyl]sulfanylpropanoate
CID 60528568
2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 120549325
methyl 2-[2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoyl]phenyl]sulfanylpropanoate
CID 55962327
methyl 2-[2-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]sulfanylpropanoate
CID 55871591
methyl 2-[2-(3-phenoxypropylcarbamoyl)phenyl]sulfanylpropanoate
CID 55870912
methyl 2-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]sulfanylpropanoate
CID 55882632
methyl 2-[2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoyl]phenyl]sulfanylpropanoate
CID 51121045
N-benzyl-2-[(4-carbamoylphenyl)methoxy]benzamide
CID 17465507
methyl 2-[(4-carbamoylphenyl)methylamino]propanoate
CID 60781943
N-[(4-aminophenyl)methyl]-2-methylsulfanylbenzamide
CID 79214611
methyl 2-[2-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]sulfanylpropanoate
CID 55914891
methyl 2-[2-(2-morpholin-4-ylethylcarbamoyl)phenyl]sulfanylpropanoate
CID 55883515

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-carbamoylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-[(4-carbamoylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoate (CID 51121031) is methyl 2-[2-[(4-carbamoylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-[(4-carbamoylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-[(4-carbamoylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoate is COC(=O)C(C)Sc1ccccc1C(=O)NCc1ccc(C(N)=O)cc1.
What is the InChIKey of methyl 2-[2-[(4-carbamoylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoate?
The InChIKey is JMEMDPKEYJLMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-12(19(24)25-2)26-16-6-4-3-5-15(16)18(23)21-11-13-7-9-14(10-8-13)17(20)22/h3-10,12H,11H2,1-2H3,(H2,20,22)(H,21,23).
What are the key properties of methyl 2-[2-[(4-carbamoylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoate?
methyl 2-[2-[(4-carbamoylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoate has a molecular weight of 372.45 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-carbamoylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 51121031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).