N-(3-amino-2-methylpropyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide

C18H23N3O3S2 — CID 119996353

IUPACN-(3-amino-2-methylpropyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
SMILESCC(CN)CNC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H23N3O3S2/c1-13(10-19)11-20-18(22)17-16(7-9-25-17)26(23,24)21-8-6-14-4-2-3-5-15(14)12-21/h2-5,7,9,13H,6,8,10-12,19H2,1H3,(H,20,22)
InChIKeyUYSVZQWILNIPAK-UHFFFAOYSA-N
MW393.53 g/mol
LogP1.82
Rot. Bonds6

About N-(3-amino-2-methylpropyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide

N-(3-amino-2-methylpropyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide (PubChem CID 119996353) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
PubChem CID119996353
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC NameN-(3-amino-2-methylpropyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
SMILESCC(CN)CNC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H23N3O3S2/c1-13(10-19)11-20-18(22)17-16(7-9-25-17)26(23,24)21-8-6-14-4-2-3-5-15(14)12-21/h2-5,7,9,13H,6,8,10-12,19H2,1H3,(H,20,22)
InChIKeyUYSVZQWILNIPAK-UHFFFAOYSA-N
XLogP1.82
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-propan-2-ylthiophene-2-carboxamide
CID 46532010
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-[2-(methylamino)ethyl]thiophene-2-carboxamide
CID 119502755
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-[(3,5-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-(3,4-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-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
N'-(2-chlorobenzoyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbohydrazide
CID 55489045

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide?
The IUPAC name of N-(3-amino-2-methylpropyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide (CID 119996353) is N-(3-amino-2-methylpropyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(3-amino-2-methylpropyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide?
The canonical SMILES for N-(3-amino-2-methylpropyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide is CC(CN)CNC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-(3-amino-2-methylpropyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide?
The InChIKey is UYSVZQWILNIPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-13(10-19)11-20-18(22)17-16(7-9-25-17)26(23,24)21-8-6-14-4-2-3-5-15(14)12-21/h2-5,7,9,13H,6,8,10-12,19H2,1H3,(H,20,22).
What are the key properties of N-(3-amino-2-methylpropyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide?
N-(3-amino-2-methylpropyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide has a molecular weight of 393.53 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylpropyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide is sourced from PubChem (CID 119996353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).