1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-methoxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

C24H28FN3O2P2S — CID 170149887

IUPAC1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-methoxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2sc(C)cc2C(c2ccc(OC)cc2-c2cn(CC)nc2C(F)(P)P)C1
InChIInChI=1S/C24H28FN3O2P2S/c1-5-22(29)27-11-19(18-9-14(3)33-21(18)13-27)16-8-7-15(30-4)10-17(16)20-12-28(6-2)26-23(20)24(25,31)32/h5,7-10,12,19H,1,6,11,13,31-32H2,2-4H3
InChIKeyLZGYXHSISXROQE-UHFFFAOYSA-N
MW503.52 g/mol
LogP5.44
Rot. Bonds6

About 1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-methoxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-methoxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 170149887) has the molecular formula C24H28FN3O2P2S and a molecular weight of 503.52 g/mol. Its IUPAC name is 1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-methoxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-methoxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
PubChem CID170149887
Molecular FormulaC24H28FN3O2P2S
Molecular Weight503.52 g/mol
Exact Mass503.14
IUPAC Name1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-methoxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2sc(C)cc2C(c2ccc(OC)cc2-c2cn(CC)nc2C(F)(P)P)C1
InChIInChI=1S/C24H28FN3O2P2S/c1-5-22(29)27-11-19(18-9-14(3)33-21(18)13-27)16-8-7-15(30-4)10-17(16)20-12-28(6-2)26-23(20)24(25,31)32/h5,7-10,12,19H,1,6,11,13,31-32H2,2-4H3
InChIKeyLZGYXHSISXROQE-UHFFFAOYSA-N
XLogP5.44
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-methoxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-methoxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 170149887) is 1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-methoxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-methoxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-methoxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1Cc2sc(C)cc2C(c2ccc(OC)cc2-c2cn(CC)nc2C(F)(P)P)C1.
What is the InChIKey of 1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-methoxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The InChIKey is LZGYXHSISXROQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2P2S/c1-5-22(29)27-11-19(18-9-14(3)33-21(18)13-27)16-8-7-15(30-4)10-17(16)20-12-28(6-2)26-23(20)24(25,31)32/h5,7-10,12,19H,1,6,11,13,31-32H2,2-4H3.
What are the key properties of 1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-methoxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-methoxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 503.52 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-methoxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 170149887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).