N-[(5-chloro-2-methoxyphenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide

C22H21ClN2O4S2 — CID 112833779

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
SMILESCOc1ccc(Cl)cc1CNC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H21ClN2O4S2/c1-29-19-7-6-18(23)12-17(19)13-24-22(26)21-20(9-11-30-21)31(27,28)25-10-8-15-4-2-3-5-16(15)14-25/h2-7,9,11-12H,8,10,13-14H2,1H3,(H,24,26)
InChIKeyYEJAFCIYICSHJE-UHFFFAOYSA-N
MW477.01 g/mol
LogP4.09
Rot. Bonds6

About N-[(5-chloro-2-methoxyphenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide

N-[(5-chloro-2-methoxyphenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide (PubChem CID 112833779) has the molecular formula C22H21ClN2O4S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
PubChem CID112833779
Molecular FormulaC22H21ClN2O4S2
Molecular Weight477.01 g/mol
Exact Mass476.06
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
SMILESCOc1ccc(Cl)cc1CNC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H21ClN2O4S2/c1-29-19-7-6-18(23)12-17(19)13-24-22(26)21-20(9-11-30-21)31(27,28)25-10-8-15-4-2-3-5-16(15)14-25/h2-7,9,11-12H,8,10,13-14H2,1H3,(H,24,26)
InChIKeyYEJAFCIYICSHJE-UHFFFAOYSA-N
XLogP4.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[2-(methylamino)ethyl]thiophene-2-carboxamide
CID 119502755
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]thiophene-2-carboxamide
CID 55961652
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-2-carboxamide
CID 43047453
methyl 7-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]heptanoate
CID 36625080
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-propan-2-ylthiophene-2-carboxamide
CID 46532010
3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]propanoic acid
CID 119177536
N-(3-amino-2-methylpropyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
CID 119996353
N'-(2-chlorobenzoyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbohydrazide
CID 55489045
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

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide (CID 112833779) is N-[(5-chloro-2-methoxyphenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide is COc1ccc(Cl)cc1CNC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide?
The InChIKey is YEJAFCIYICSHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S2/c1-29-19-7-6-18(23)12-17(19)13-24-22(26)21-20(9-11-30-21)31(27,28)25-10-8-15-4-2-3-5-16(15)14-25/h2-7,9,11-12H,8,10,13-14H2,1H3,(H,24,26).
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide?
N-[(5-chloro-2-methoxyphenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide has a molecular weight of 477.01 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide is sourced from PubChem (CID 112833779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).