diethyl 5-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate

C27H28N2O7S2 — CID 23825681

IUPACdiethyl 5-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C27H28N2O7S2/c1-4-35-26(31)22-17(3)23(27(32)36-5-2)37-25(22)28-24(30)19-10-12-21(13-11-19)38(33,34)29-15-14-18-8-6-7-9-20(18)16-29/h6-13H,4-5,14-16H2,1-3H3,(H,28,30)
InChIKeyFNEXGIMTWMBPNO-UHFFFAOYSA-N
MW556.66 g/mol
LogP4.41
Rot. Bonds8

About diethyl 5-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 23825681) has the molecular formula C27H28N2O7S2 and a molecular weight of 556.66 g/mol. Its IUPAC name is diethyl 5-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID23825681
Molecular FormulaC27H28N2O7S2
Molecular Weight556.66 g/mol
Exact Mass556.13
IUPAC Namediethyl 5-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C27H28N2O7S2/c1-4-35-26(31)22-17(3)23(27(32)36-5-2)37-25(22)28-24(30)19-10-12-21(13-11-19)38(33,34)29-15-14-18-8-6-7-9-20(18)16-29/h6-13H,4-5,14-16H2,1-3H3,(H,28,30)
InChIKeyFNEXGIMTWMBPNO-UHFFFAOYSA-N
XLogP4.41
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze diethyl 5-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

diethyl 3-methyl-5-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2883986
diethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4049407
2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,4,5-trimethylthiophene-3-carboxamide
CID 18575159
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 2-[[(2R)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99682632
N-carbamoyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3319737
N-carbamoyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4688109
methyl N-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 4196940
diethyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 23856517
ethyl 2-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 42100761
2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N,6-triethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951373

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 23825681) is diethyl 5-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is FNEXGIMTWMBPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7S2/c1-4-35-26(31)22-17(3)23(27(32)36-5-2)37-25(22)28-24(30)19-10-12-21(13-11-19)38(33,34)29-15-14-18-8-6-7-9-20(18)16-29/h6-13H,4-5,14-16H2,1-3H3,(H,28,30).
What are the key properties of diethyl 5-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 556.66 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 23825681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).