methyl 3-(isoquinolin-5-ylcarbamoylamino)-3-thiophen-2-ylpropanoate

C18H17N3O3S — CID 51115119

IUPACmethyl 3-(isoquinolin-5-ylcarbamoylamino)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)Nc1cccc2cnccc12)c1cccs1
InChIInChI=1S/C18H17N3O3S/c1-24-17(22)10-15(16-6-3-9-25-16)21-18(23)20-14-5-2-4-12-11-19-8-7-13(12)14/h2-9,11,15H,10H2,1H3,(H2,20,21,23)
InChIKeyTWXUFPBSLXJTGX-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.72
Rot. Bonds5

About methyl 3-(isoquinolin-5-ylcarbamoylamino)-3-thiophen-2-ylpropanoate

methyl 3-(isoquinolin-5-ylcarbamoylamino)-3-thiophen-2-ylpropanoate (PubChem CID 51115119) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl 3-(isoquinolin-5-ylcarbamoylamino)-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-(isoquinolin-5-ylcarbamoylamino)-3-thiophen-2-ylpropanoate
PubChem CID51115119
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Namemethyl 3-(isoquinolin-5-ylcarbamoylamino)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)Nc1cccc2cnccc12)c1cccs1
InChIInChI=1S/C18H17N3O3S/c1-24-17(22)10-15(16-6-3-9-25-16)21-18(23)20-14-5-2-4-12-11-19-8-7-13(12)14/h2-9,11,15H,10H2,1H3,(H2,20,21,23)
InChIKeyTWXUFPBSLXJTGX-UHFFFAOYSA-N
XLogP3.72
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-(isoquinolin-5-ylcarbamoylamino)-3-thiophen-2-ylpropanoate with MolForge

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Related Compounds

methyl (3R)-3-[(2-methoxy-3-pyridinyl)carbamoylamino]-3-thiophen-2-ylpropanoate
CID 94172468
methyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 81229017
methyl 3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 66482550
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839
(2S)-3-hydroxy-2-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61204121
2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 61204115
methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate
CID 62855580
methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)carbamoylamino]-3-thiophen-2-ylpropanoate
CID 51116481
3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114897987
methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 47031380
methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate
CID 62728678
3-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 64701832

Frequently Asked Questions

What is the IUPAC name of methyl 3-(isoquinolin-5-ylcarbamoylamino)-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-(isoquinolin-5-ylcarbamoylamino)-3-thiophen-2-ylpropanoate (CID 51115119) is methyl 3-(isoquinolin-5-ylcarbamoylamino)-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-(isoquinolin-5-ylcarbamoylamino)-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-(isoquinolin-5-ylcarbamoylamino)-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)Nc1cccc2cnccc12)c1cccs1.
What is the InChIKey of methyl 3-(isoquinolin-5-ylcarbamoylamino)-3-thiophen-2-ylpropanoate?
The InChIKey is TWXUFPBSLXJTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-24-17(22)10-15(16-6-3-9-25-16)21-18(23)20-14-5-2-4-12-11-19-8-7-13(12)14/h2-9,11,15H,10H2,1H3,(H2,20,21,23).
What are the key properties of methyl 3-(isoquinolin-5-ylcarbamoylamino)-3-thiophen-2-ylpropanoate?
methyl 3-(isoquinolin-5-ylcarbamoylamino)-3-thiophen-2-ylpropanoate has a molecular weight of 355.42 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(isoquinolin-5-ylcarbamoylamino)-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 51115119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).