propan-2-yl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]acetate

C19H22N2O5S2 — CID 56536472

IUPACpropan-2-yl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]acetate
SMILESCC(C)OC(=O)CNC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H22N2O5S2/c1-13(2)26-17(22)11-20-19(23)18-16(8-10-27-18)28(24,25)21-9-7-14-5-3-4-6-15(14)12-21/h3-6,8,10,13H,7,9,11-12H2,1-2H3,(H,20,23)
InChIKeyKCRKOZFNUICEQQ-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.18
Rot. Bonds6

About propan-2-yl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]acetate

propan-2-yl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]acetate (PubChem CID 56536472) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is propan-2-yl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]acetate
PubChem CID56536472
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Namepropan-2-yl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]acetate
SMILESCC(C)OC(=O)CNC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H22N2O5S2/c1-13(2)26-17(22)11-20-19(23)18-16(8-10-27-18)28(24,25)21-9-7-14-5-3-4-6-15(14)12-21/h3-6,8,10,13H,7,9,11-12H2,1-2H3,(H,20,23)
InChIKeyKCRKOZFNUICEQQ-UHFFFAOYSA-N
XLogP2.18
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]acetate with MolForge

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-propan-2-ylthiophene-2-carboxamide
CID 46532010
N-(3-amino-2-methylpropyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
CID 119996353
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-[(3,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide
CID 46589963
methyl 7-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]heptanoate
CID 36625080
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-[3-[ethyl(methylsulfonyl)amino]propyl]thiophene-2-carboxamide
CID 55978797
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-methylthiophene-2-carboxamide
CID 134005763
N-[(5-chloro-2-methoxyphenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
CID 112833779
N-cyclopentyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
CID 51297984
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide
CID 39897883
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]thiophene-2-carboxamide
CID 55961652

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]acetate?
The IUPAC name of propan-2-yl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]acetate (CID 56536472) is propan-2-yl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]acetate.
What is the SMILES notation for propan-2-yl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]acetate?
The canonical SMILES for propan-2-yl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]acetate is CC(C)OC(=O)CNC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of propan-2-yl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]acetate?
The InChIKey is KCRKOZFNUICEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-13(2)26-17(22)11-20-19(23)18-16(8-10-27-18)28(24,25)21-9-7-14-5-3-4-6-15(14)12-21/h3-6,8,10,13H,7,9,11-12H2,1-2H3,(H,20,23).
What are the key properties of propan-2-yl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]acetate?
propan-2-yl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]acetate has a molecular weight of 422.53 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]acetate is sourced from PubChem (CID 56536472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).