1-[2-[7-(2-ethoxy-4,6-difluorophenyl)-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

C34H30F2N4O2S2 — CID 169134787

IUPAC1-[2-[7-(2-ethoxy-4,6-difluorophenyl)-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)cc3OCC)sc2C1
InChIInChI=1S/C34H30F2N4O2S2/c1-4-28(41)40-12-9-25-27(18-40)44-34(37-25)32-30(29-24(36)15-22(35)16-26(29)42-5-2)33-23(10-13-43-33)31(38-32)20-6-7-21-17-39(3)11-8-19(21)14-20/h4,6-7,10,13-16H,1,5,8-9,11-12,17-18H2,2-3H3
InChIKeyAZCQNRMIEJCZNV-UHFFFAOYSA-N
MW628.77 g/mol
LogP7.49
Rot. Bonds6

About 1-[2-[7-(2-ethoxy-4,6-difluorophenyl)-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-ethoxy-4,6-difluorophenyl)-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 169134787) has the molecular formula C34H30F2N4O2S2 and a molecular weight of 628.77 g/mol. Its IUPAC name is 1-[2-[7-(2-ethoxy-4,6-difluorophenyl)-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-ethoxy-4,6-difluorophenyl)-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 CID169134787
Molecular FormulaC34H30F2N4O2S2
Molecular Weight628.77 g/mol
Exact Mass628.18
IUPAC Name1-[2-[7-(2-ethoxy-4,6-difluorophenyl)-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)cc3OCC)sc2C1
InChIInChI=1S/C34H30F2N4O2S2/c1-4-28(41)40-12-9-25-27(18-40)44-34(37-25)32-30(29-24(36)15-22(35)16-26(29)42-5-2)33-23(10-13-43-33)31(38-32)20-6-7-21-17-39(3)11-8-19(21)14-20/h4,6-7,10,13-16H,1,5,8-9,11-12,17-18H2,2-3H3
InChIKeyAZCQNRMIEJCZNV-UHFFFAOYSA-N
XLogP7.49
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[7-(2-ethoxy-4,6-difluorophenyl)-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

7-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one
CID 169135020
1-[2-[4-(1,3-benzoxazol-5-yl)-7-[2,4-difluoro-6-(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 169133939
1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 169136081
1-[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 169134489
1-[2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methylpyridazin-4-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 169135018
1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)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 169134617
1-[(4S)-2-[7-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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 169135793
1-[(4R)-2-[7-(2-cyclopropyloxy-4,6-difluorophenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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 169134720
1-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169134661
1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-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 169134676
1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
CID 169134352
1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-5-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
CID 169135981

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-(2-ethoxy-4,6-difluorophenyl)-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-ethoxy-4,6-difluorophenyl)-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 169134787) is 1-[2-[7-(2-ethoxy-4,6-difluorophenyl)-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-ethoxy-4,6-difluorophenyl)-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-ethoxy-4,6-difluorophenyl)-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)cc3OCC)sc2C1.
What is the InChIKey of 1-[2-[7-(2-ethoxy-4,6-difluorophenyl)-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 AZCQNRMIEJCZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F2N4O2S2/c1-4-28(41)40-12-9-25-27(18-40)44-34(37-25)32-30(29-24(36)15-22(35)16-26(29)42-5-2)33-23(10-13-43-33)31(38-32)20-6-7-21-17-39(3)11-8-19(21)14-20/h4,6-7,10,13-16H,1,5,8-9,11-12,17-18H2,2-3H3.
What are the key properties of 1-[2-[7-(2-ethoxy-4,6-difluorophenyl)-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-ethoxy-4,6-difluorophenyl)-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 628.77 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-(2-ethoxy-4,6-difluorophenyl)-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 169134787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).