methyl 3-[(2-isoquinolin-5-ylacetyl)amino]thiophene-2-carboxylate

C17H14N2O3S — CID 52949817

IUPACmethyl 3-[(2-isoquinolin-5-ylacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Cc1cccc2cnccc12
InChIInChI=1S/C17H14N2O3S/c1-22-17(21)16-14(6-8-23-16)19-15(20)9-11-3-2-4-12-10-18-7-5-13(11)12/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyJDCPDRSOEKCKGX-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.26
Rot. Bonds4

About methyl 3-[(2-isoquinolin-5-ylacetyl)amino]thiophene-2-carboxylate

methyl 3-[(2-isoquinolin-5-ylacetyl)amino]thiophene-2-carboxylate (PubChem CID 52949817) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is methyl 3-[(2-isoquinolin-5-ylacetyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-isoquinolin-5-ylacetyl)amino]thiophene-2-carboxylate
PubChem CID52949817
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Namemethyl 3-[(2-isoquinolin-5-ylacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Cc1cccc2cnccc12
InChIInChI=1S/C17H14N2O3S/c1-22-17(21)16-14(6-8-23-16)19-15(20)9-11-3-2-4-12-10-18-7-5-13(11)12/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyJDCPDRSOEKCKGX-UHFFFAOYSA-N
XLogP3.26
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(2-pyridin-4-ylacetyl)amino]thiophene-2-carboxylate
CID 43623574
N-[2-[2-(hydroxymethyl)-1,3-thiazol-4-yl]thiophen-3-yl]-2-isoquinolin-5-ylacetamide
CID 89446906
2-isoquinolin-5-yl-N-(4-pyrazin-2-yl-1,3-thiazol-5-yl)acetamide;2-(4-methoxyphenyl)-N-(2-pyrazin-2-ylthiophen-3-yl)acetamide
CID 134329169
methyl 3-[[2-(3-methoxyphenyl)acetyl]amino]thiophene-2-carboxylate
CID 27805316
methyl 3-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetyl]amino]thiophene-2-carboxylate
CID 43137996
methyl 3-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2-carboxylate
CID 110499554
2-isoquinolin-5-yl-N-[5-[4-[5-[(2-isoquinolin-5-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 91896713
methyl 3-(2-methylpropanoylamino)thiophene-2-carboxylate
CID 4108556
methyl 3-[[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]thiophene-2-carboxylate
CID 18089786
N-(2-iodothiophen-3-yl)-2-naphthalen-1-ylacetamide
CID 68754386
methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate
CID 69190095
methyl 4-[(2-naphthalen-1-ylacetyl)amino]-1H-pyrazole-5-carboxylate
CID 52941226

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-isoquinolin-5-ylacetyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-isoquinolin-5-ylacetyl)amino]thiophene-2-carboxylate (CID 52949817) is methyl 3-[(2-isoquinolin-5-ylacetyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-isoquinolin-5-ylacetyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-isoquinolin-5-ylacetyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)Cc1cccc2cnccc12.
What is the InChIKey of methyl 3-[(2-isoquinolin-5-ylacetyl)amino]thiophene-2-carboxylate?
The InChIKey is JDCPDRSOEKCKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-22-17(21)16-14(6-8-23-16)19-15(20)9-11-3-2-4-12-10-18-7-5-13(11)12/h2-8,10H,9H2,1H3,(H,19,20).
What are the key properties of methyl 3-[(2-isoquinolin-5-ylacetyl)amino]thiophene-2-carboxylate?
methyl 3-[(2-isoquinolin-5-ylacetyl)amino]thiophene-2-carboxylate has a molecular weight of 326.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-isoquinolin-5-ylacetyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 52949817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).