1-[2-[7-[2,4-difluoro-6-[(2S)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one

C35H32F2N4O3S2 — CID 169134144

IUPAC1-[2-[7-[2,4-difluoro-6-[(2S)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2nc(-c3nc(-c4ccc5c(c4)CCN(C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OC[C@H](C)O)sc2C1
InChIInChI=1S/C35H32F2N4O3S2/c1-4-29(43)41-11-8-26-28(17-41)46-35(38-26)33-31(30-25(37)14-23(36)15-27(30)44-18-19(2)42)34-24(9-12-45-34)32(39-33)21-5-6-22-16-40(3)10-7-20(22)13-21/h4-6,9,12-15,19,42H,1,7-8,10-11,16-18H2,2-3H3/t19-/m0/s1
InChIKeyDWAPCRHRNJMPLL-IBGZPJMESA-N
MW658.80 g/mol
LogP6.85
Rot. Bonds7

About 1-[2-[7-[2,4-difluoro-6-[(2S)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one

1-[2-[7-[2,4-difluoro-6-[(2S)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one (PubChem CID 169134144) has the molecular formula C35H32F2N4O3S2 and a molecular weight of 658.80 g/mol. Its IUPAC name is 1-[2-[7-[2,4-difluoro-6-[(2S)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[7-[2,4-difluoro-6-[(2S)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one
PubChem CID169134144
Molecular FormulaC35H32F2N4O3S2
Molecular Weight658.80 g/mol
Exact Mass658.19
IUPAC Name1-[2-[7-[2,4-difluoro-6-[(2S)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2nc(-c3nc(-c4ccc5c(c4)CCN(C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OC[C@H](C)O)sc2C1
InChIInChI=1S/C35H32F2N4O3S2/c1-4-29(43)41-11-8-26-28(17-41)46-35(38-26)33-31(30-25(37)14-23(36)15-27(30)44-18-19(2)42)34-24(9-12-45-34)32(39-33)21-5-6-22-16-40(3)10-7-20(22)13-21/h4-6,9,12-15,19,42H,1,7-8,10-11,16-18H2,2-3H3/t19-/m0/s1
InChIKeyDWAPCRHRNJMPLL-IBGZPJMESA-N
XLogP6.85
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.80
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-[7-[2,4-difluoro-6-[(2S)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one with MolForge

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Related Compounds

[2-[7-[4-Fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methanol
CID 169134032
N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]prop-2-enamide
CID 169135245
N-[2-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]ethyl]prop-2-enamide
CID 169135576
1-[7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 169135828
N-[[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]prop-2-enamide
CID 169135995
1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one
CID 169136002
5-[7-[4-Fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1-propan-2-ylpyridin-2-one
CID 169136127
1-[(7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169133900
1-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
CID 169133914
1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
CID 169133916
1-[2-[4-(2-amino-2,3-dihydro-1H-inden-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one
CID 169133918
1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169133925

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[2,4-difluoro-6-[(2S)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[7-[2,4-difluoro-6-[(2S)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one (CID 169134144) is 1-[2-[7-[2,4-difluoro-6-[(2S)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[7-[2,4-difluoro-6-[(2S)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[7-[2,4-difluoro-6-[(2S)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCc2nc(-c3nc(-c4ccc5c(c4)CCN(C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OC[C@H](C)O)sc2C1.
What is the InChIKey of 1-[2-[7-[2,4-difluoro-6-[(2S)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one?
The InChIKey is DWAPCRHRNJMPLL-IBGZPJMESA-N. The full InChI is InChI=1S/C35H32F2N4O3S2/c1-4-29(43)41-11-8-26-28(17-41)46-35(38-26)33-31(30-25(37)14-23(36)15-27(30)44-18-19(2)42)34-24(9-12-45-34)32(39-33)21-5-6-22-16-40(3)10-7-20(22)13-21/h4-6,9,12-15,19,42H,1,7-8,10-11,16-18H2,2-3H3/t19-/m0/s1.
What are the key properties of 1-[2-[7-[2,4-difluoro-6-[(2S)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one?
1-[2-[7-[2,4-difluoro-6-[(2S)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one has a molecular weight of 658.80 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-[2,4-difluoro-6-[(2S)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169134144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).