methyl 3-[(3-methylthiophen-2-yl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate

C19H23N3O3S — CID 51115320

IUPACmethyl 3-[(3-methylthiophen-2-yl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)NCc2sccc2C)c1
InChIInChI=1S/C19H23N3O3S/c1-13-7-10-26-17(13)12-20-19(24)21-15-11-14(18(23)25-2)5-6-16(15)22-8-3-4-9-22/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H2,20,21,24)
InChIKeyHBPSMSONKZMDJF-UHFFFAOYSA-N
MW373.48 g/mol
LogP3.77
Rot. Bonds5

About methyl 3-[(3-methylthiophen-2-yl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate

methyl 3-[(3-methylthiophen-2-yl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate (PubChem CID 51115320) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is methyl 3-[(3-methylthiophen-2-yl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-methylthiophen-2-yl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate
PubChem CID51115320
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Namemethyl 3-[(3-methylthiophen-2-yl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)NCc2sccc2C)c1
InChIInChI=1S/C19H23N3O3S/c1-13-7-10-26-17(13)12-20-19(24)21-15-11-14(18(23)25-2)5-6-16(15)22-8-3-4-9-22/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H2,20,21,24)
InChIKeyHBPSMSONKZMDJF-UHFFFAOYSA-N
XLogP3.77
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(3,5-difluorophenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate
CID 55698536
methyl 3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]-4-pyrrolidin-1-ylbenzoate
CID 95167988
methyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate
CID 51337619
methyl 3-(4-ethoxybutylcarbamoylamino)-4-pyrrolidin-1-ylbenzoate
CID 51118623
3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]-4-piperidin-1-ylbenzamide
CID 47075949
methyl 4-methyl-3-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43680502
methyl 3-[[4-(methoxymethyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 51337606
3-[[4-(ethoxymethyl)phenyl]methylcarbamoylamino]-4-piperidin-1-ylbenzamide
CID 48768021
3-[(4-chlorophenyl)methylcarbamoylamino]-4-piperidin-1-ylbenzamide
CID 47818113
methyl 3-[(6-methylpyridine-2-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 47021822
methyl 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylcarbamoyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 55698408
methyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 55517601

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-methylthiophen-2-yl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of methyl 3-[(3-methylthiophen-2-yl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate (CID 51115320) is methyl 3-[(3-methylthiophen-2-yl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for methyl 3-[(3-methylthiophen-2-yl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for methyl 3-[(3-methylthiophen-2-yl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate is COC(=O)c1ccc(N2CCCC2)c(NC(=O)NCc2sccc2C)c1.
What is the InChIKey of methyl 3-[(3-methylthiophen-2-yl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate?
The InChIKey is HBPSMSONKZMDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-13-7-10-26-17(13)12-20-19(24)21-15-11-14(18(23)25-2)5-6-16(15)22-8-3-4-9-22/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H2,20,21,24).
What are the key properties of methyl 3-[(3-methylthiophen-2-yl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate?
methyl 3-[(3-methylthiophen-2-yl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate has a molecular weight of 373.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-methylthiophen-2-yl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 51115320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).