methyl 7-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]heptanoate

C22H28N2O5S2 — CID 36625080

IUPACmethyl 7-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H28N2O5S2/c1-29-20(25)10-4-2-3-7-13-23-22(26)21-19(12-15-30-21)31(27,28)24-14-11-17-8-5-6-9-18(17)16-24/h5-6,8-9,12,15H,2-4,7,10-11,13-14,16H2,1H3,(H,23,26)
InChIKeyQAMKAOKDMZRUBS-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.35
Rot. Bonds10

About methyl 7-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]heptanoate

methyl 7-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]heptanoate (PubChem CID 36625080) has the molecular formula C22H28N2O5S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is methyl 7-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]heptanoate
PubChem CID36625080
Molecular FormulaC22H28N2O5S2
Molecular Weight464.61 g/mol
Exact Mass464.14
IUPAC Namemethyl 7-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H28N2O5S2/c1-29-20(25)10-4-2-3-7-13-23-22(26)21-19(12-15-30-21)31(27,28)24-14-11-17-8-5-6-9-18(17)16-24/h5-6,8-9,12,15H,2-4,7,10-11,13-14,16H2,1H3,(H,23,26)
InChIKeyQAMKAOKDMZRUBS-UHFFFAOYSA-N
XLogP3.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 7-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]heptanoate with MolForge

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Related Compounds

3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]propanoic acid
CID 119177536
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(methylamino)ethyl]thiophene-2-carboxamide
CID 119502755
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]thiophene-2-carboxamide
CID 55978797
propan-2-yl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]acetate
CID 56536472
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(3,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide
CID 46589963
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-propan-2-ylthiophene-2-carboxamide
CID 46532010
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide
CID 39897883
N-(3-amino-2-methylpropyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
CID 119996353
methyl 7-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]amino]heptanoate
CID 46441919
N-cyclopentyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
CID 51297984
N-[(5-chloro-2-methoxyphenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
CID 112833779
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-methylthiophene-2-carboxamide
CID 134005763

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]heptanoate?
The IUPAC name of methyl 7-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]heptanoate (CID 36625080) is methyl 7-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]heptanoate is COC(=O)CCCCCCNC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of methyl 7-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]heptanoate?
The InChIKey is QAMKAOKDMZRUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S2/c1-29-20(25)10-4-2-3-7-13-23-22(26)21-19(12-15-30-21)31(27,28)24-14-11-17-8-5-6-9-18(17)16-24/h5-6,8-9,12,15H,2-4,7,10-11,13-14,16H2,1H3,(H,23,26).
What are the key properties of methyl 7-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]heptanoate?
methyl 7-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]heptanoate has a molecular weight of 464.61 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]heptanoate is sourced from PubChem (CID 36625080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).