3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane

C25H25ClN2O4S2 — CID 167611799

IUPAC3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane
SMILESC.CS(=O)(=O)c1ccc(OCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1
InChIInChI=1S/C24H21ClN2O4S2.CH4/c1-33(29,30)18-6-4-17(5-7-18)31-14-23-20(25)13-22(32-23)21(28)9-3-15-2-8-19-16(12-15)10-11-27-24(19)26;/h2,4-8,10-13H,3,9,14H2,1H3,(H2,26,27);1H4
InChIKeyLDTWMUHPKXESNV-UHFFFAOYSA-N
MW517.07 g/mol
LogP5.97
Rot. Bonds8

About 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane

3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane (PubChem CID 167611799) has the molecular formula C25H25ClN2O4S2 and a molecular weight of 517.07 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane.

Molecular Properties

Compound Name3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane
PubChem CID167611799
Molecular FormulaC25H25ClN2O4S2
Molecular Weight517.07 g/mol
Exact Mass516.09
IUPAC Name3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane
SMILESC.CS(=O)(=O)c1ccc(OCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1
InChIInChI=1S/C24H21ClN2O4S2.CH4/c1-33(29,30)18-6-4-17(5-7-18)31-14-23-20(25)13-22(32-23)21(28)9-3-15-2-8-19-16(12-15)10-11-27-24(19)26;/h2,4-8,10-13H,3,9,14H2,1H3,(H2,26,27);1H4
InChIKeyLDTWMUHPKXESNV-UHFFFAOYSA-N
XLogP5.97
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.07
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;methane
CID 167689560
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one
CID 167607479
3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile;methane
CID 167672468
1-[3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]phenyl]pyrrolidin-2-one
CID 167571449
3-(1-aminoisoquinolin-6-yl)-1-[4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one
CID 167591627
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-2-ylpropoxymethyl)thiophene-2-carboxamide
CID 165154183
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[2-[di(propan-2-yl)amino]ethylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-(5,6-dichloro-3-pyridinyl)propan-1-one;N',N'-di(propan-2-yl)ethane-1,2-diamine;methane
CID 167650592
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane
CID 167680257
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane
CID 167557135
[4-(1-aminoisoquinolin-6-yl)-2-methylbutan-2-yl] carbamate
CID 151804979
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one
CID 167534824
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide
CID 165154235

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane?
The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane (CID 167611799) is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane.
What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane?
The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane is C.CS(=O)(=O)c1ccc(OCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.
What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane?
The InChIKey is LDTWMUHPKXESNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4S2.CH4/c1-33(29,30)18-6-4-17(5-7-18)31-14-23-20(25)13-22(32-23)21(28)9-3-15-2-8-19-16(12-15)10-11-27-24(19)26;/h2,4-8,10-13H,3,9,14H2,1H3,(H2,26,27);1H4.
What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane?
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane has a molecular weight of 517.07 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane is sourced from PubChem (CID 167611799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).