3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]thiophene-2-carboxamide

C20H27N3O5S3 — CID 55978797

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]thiophene-2-carboxamide
SMILESCCN(CCCNC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1)S(C)(=O)=O
InChIInChI=1S/C20H27N3O5S3/c1-3-22(30(2,25)26)12-6-11-21-20(24)19-18(10-14-29-19)31(27,28)23-13-9-16-7-4-5-8-17(16)15-23/h4-5,7-8,10,14H,3,6,9,11-13,15H2,1-2H3,(H,21,24)
InChIKeyQUPHIHKRTPUFOL-UHFFFAOYSA-N
MW485.65 g/mol
LogP1.90
Rot. Bonds9

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]thiophene-2-carboxamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]thiophene-2-carboxamide (PubChem CID 55978797) has the molecular formula C20H27N3O5S3 and a molecular weight of 485.65 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]thiophene-2-carboxamide
PubChem CID55978797
Molecular FormulaC20H27N3O5S3
Molecular Weight485.65 g/mol
Exact Mass485.11
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]thiophene-2-carboxamide
SMILESCCN(CCCNC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1)S(C)(=O)=O
InChIInChI=1S/C20H27N3O5S3/c1-3-22(30(2,25)26)12-6-11-21-20(24)19-18(10-14-29-19)31(27,28)23-13-9-16-7-4-5-8-17(16)15-23/h4-5,7-8,10,14H,3,6,9,11-13,15H2,1-2H3,(H,21,24)
InChIKeyQUPHIHKRTPUFOL-UHFFFAOYSA-N
XLogP1.90
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]thiophene-2-carboxamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]thiophene-2-carboxamide (CID 55978797) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]thiophene-2-carboxamide is CCN(CCCNC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1)S(C)(=O)=O.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]thiophene-2-carboxamide?
The InChIKey is QUPHIHKRTPUFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S3/c1-3-22(30(2,25)26)12-6-11-21-20(24)19-18(10-14-29-19)31(27,28)23-13-9-16-7-4-5-8-17(16)15-23/h4-5,7-8,10,14H,3,6,9,11-13,15H2,1-2H3,(H,21,24).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]thiophene-2-carboxamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]thiophene-2-carboxamide has a molecular weight of 485.65 g/mol, XLogP of 1.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 55978797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).