(E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one

C54H46N4O2S2 — CID 156810200

IUPAC(E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one
SMILESC=CC(=O)N1Cc2sc(C/C=C/C(=O)N3Cc4sc(C)cc4C(c4ccccc4-c4cnc(C)c5ccccc45)C3)cc2C(c2ccccc2-c2cnc(C)c3ccccc23)C1
InChIInChI=1S/C54H46N4O2S2/c1-5-53(59)57-29-50(44-23-13-11-21-42(44)48-28-56-35(4)38-17-7-9-19-40(38)48)46-26-36(62-52(46)32-57)15-14-24-54(60)58-30-49(45-25-33(2)61-51(45)31-58)43-22-12-10-20-41(43)47-27-55-34(3)37-16-6-8-18-39(37)47/h5-14,16-28,49-50H,1,15,29-32H2,2-4H3/b24-14+
InChIKeyJQTHHAVRAFKTPM-ZVHZXABRSA-N
MW847.12 g/mol
LogP12.10
Rot. Bonds8

About (E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one

(E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one (PubChem CID 156810200) has the molecular formula C54H46N4O2S2 and a molecular weight of 847.12 g/mol. Its IUPAC name is (E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one
PubChem CID156810200
Molecular FormulaC54H46N4O2S2
Molecular Weight847.12 g/mol
Exact Mass846.31
IUPAC Name(E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one
SMILESC=CC(=O)N1Cc2sc(C/C=C/C(=O)N3Cc4sc(C)cc4C(c4ccccc4-c4cnc(C)c5ccccc45)C3)cc2C(c2ccccc2-c2cnc(C)c3ccccc23)C1
InChIInChI=1S/C54H46N4O2S2/c1-5-53(59)57-29-50(44-23-13-11-21-42(44)48-28-56-35(4)38-17-7-9-19-40(38)48)46-26-36(62-52(46)32-57)15-14-24-54(60)58-30-49(45-25-33(2)61-51(45)31-58)43-22-12-10-20-41(43)47-27-55-34(3)37-16-6-8-18-39(37)47/h5-14,16-28,49-50H,1,15,29-32H2,2-4H3/b24-14+
InChIKeyJQTHHAVRAFKTPM-ZVHZXABRSA-N
XLogP12.10
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.12
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one with MolForge

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Related Compounds

1-[(4R)-2-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 164785772
1-[(4S)-4-[2-(1-ethylpyrazol-4-yl)phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 170150220
1-[(4S)-2-methyl-4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155698273
1-[4-[2-[4-[difluoro(phosphanyl)methyl]-3-pyridinyl]phenyl]-2-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 170149719
1-[(4S)-2-chloro-4-[2-(4,6-dimethylpyrimidin-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 169069585
1-[(4R)-2-chloro-4-[2-(2,6-dimethyl-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 156810553
1-[(4R)-2-chloro-4-[2-(6-methylpyrimidin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 166675638
(E)-1-[(4S)-4-[2-[3-[difluoro(phosphanyl)methyl]-1-ethylpyrazol-4-yl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pent-2-en-1-one
CID 170150174
N'-(methyliminomethyl)-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]benzenecarboximidamide
CID 156810337
1-[(4R)-2-chloro-4-[2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 156810209
1-[(4R)-2-ethyl-4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 170149884
(E)-1-[(4S)-2-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-phenylprop-2-en-1-one
CID 164785870

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one?
The IUPAC name of (E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one (CID 156810200) is (E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one is C=CC(=O)N1Cc2sc(C/C=C/C(=O)N3Cc4sc(C)cc4C(c4ccccc4-c4cnc(C)c5ccccc45)C3)cc2C(c2ccccc2-c2cnc(C)c3ccccc23)C1.
What is the InChIKey of (E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one?
The InChIKey is JQTHHAVRAFKTPM-ZVHZXABRSA-N. The full InChI is InChI=1S/C54H46N4O2S2/c1-5-53(59)57-29-50(44-23-13-11-21-42(44)48-28-56-35(4)38-17-7-9-19-40(38)48)46-26-36(62-52(46)32-57)15-14-24-54(60)58-30-49(45-25-33(2)61-51(45)31-58)43-22-12-10-20-41(43)47-27-55-34(3)37-16-6-8-18-39(37)47/h5-14,16-28,49-50H,1,15,29-32H2,2-4H3/b24-14+.
What are the key properties of (E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one?
(E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one has a molecular weight of 847.12 g/mol, XLogP of 12.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[2-(1-methylisoquinolin-4-yl)phenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-[2-methyl-4-[2-(1-methylisoquinolin-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one is sourced from PubChem (CID 156810200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).