methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid

C25H26N2O4S — CID 155068935

IUPACmethyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid
SMILESCN(CC[C@H](Oc1ccc(CN2CCc3ccccc3C2=O)cc1)c1cccs1)C(=O)O
InChIInChI=1S/C25H26N2O4S/c1-26(25(29)30)14-13-22(23-7-4-16-32-23)31-20-10-8-18(9-11-20)17-27-15-12-19-5-2-3-6-21(19)24(27)28/h2-11,16,22H,12-15,17H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeyJVUXZKNSLLWKSJ-QFIPXVFZSA-N
MW450.56 g/mol
LogP5.07
Rot. Bonds8

About methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid

methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid (PubChem CID 155068935) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid
PubChem CID155068935
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Namemethyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid
SMILESCN(CC[C@H](Oc1ccc(CN2CCc3ccccc3C2=O)cc1)c1cccs1)C(=O)O
InChIInChI=1S/C25H26N2O4S/c1-26(25(29)30)14-13-22(23-7-4-16-32-23)31-20-10-8-18(9-11-20)17-27-15-12-19-5-2-3-6-21(19)24(27)28/h2-11,16,22H,12-15,17H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeyJVUXZKNSLLWKSJ-QFIPXVFZSA-N
XLogP5.07
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

N-benzyl-N-methyl-3-(4-methylphenoxy)-3-thiophen-2-ylpropan-1-amine
CID 42867719
2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;sulfane
CID 159790140
3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 138560331
2-[(3,5-dimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 104501216
9-fluoro-1-methyl-4-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane
CID 161470173
[(3S)-3-[3-[4-(ethylamino)-2-oxoazepan-1-yl]phenoxy]-3-thiophen-2-ylpropyl]-methylcarbamic acid
CID 155072077
9-ethyl-2-methoxy-6-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane
CID 159952087
2-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]acetic acid
CID 83084684
(3S)-N,N-dimethyl-3-naphthalen-2-yloxy-3-thiophen-2-ylpropan-1-amine
CID 59167065
2-[2-(3-methylbutoxy)ethyl]-3,4-dihydroisoquinolin-1-one
CID 104501223
2-methoxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid
CID 114144842
1,8-dimethyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3,8,9-tetrahydropyrido[2,3-e][1,4]diazepin-5-one
CID 166843967

Frequently Asked Questions

What is the IUPAC name of methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid?
The IUPAC name of methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid (CID 155068935) is methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid.
What is the SMILES notation for methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid?
The canonical SMILES for methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid is CN(CC[C@H](Oc1ccc(CN2CCc3ccccc3C2=O)cc1)c1cccs1)C(=O)O.
What is the InChIKey of methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid?
The InChIKey is JVUXZKNSLLWKSJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-26(25(29)30)14-13-22(23-7-4-16-32-23)31-20-10-8-18(9-11-20)17-27-15-12-19-5-2-3-6-21(19)24(27)28/h2-11,16,22H,12-15,17H2,1H3,(H,29,30)/t22-/m0/s1.
What are the key properties of methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid?
methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid has a molecular weight of 450.56 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid is sourced from PubChem (CID 155068935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).