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

C25H29FN3O2PS — CID 170149823

IUPAC1-[4-[2-[1-ethyl-3-(1-fluoro-1-phosphanylethyl)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(C)(F)P)C1
InChIInChI=1S/C25H29FN3O2PS/c1-6-23(30)28-12-20(19-10-15(3)33-22(19)14-28)17-9-8-16(31-5)11-18(17)21-13-29(7-2)27-24(21)25(4,26)32/h6,8-11,13,20H,1,7,12,14,32H2,2-5H3
InChIKeyPKKLFDBDGMMVSL-UHFFFAOYSA-N
MW485.57 g/mol
LogP5.63
Rot. Bonds6

About 1-[4-[2-[1-ethyl-3-(1-fluoro-1-phosphanylethyl)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-(1-fluoro-1-phosphanylethyl)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 170149823) has the molecular formula C25H29FN3O2PS and a molecular weight of 485.57 g/mol. Its IUPAC name is 1-[4-[2-[1-ethyl-3-(1-fluoro-1-phosphanylethyl)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-(1-fluoro-1-phosphanylethyl)pyrazol-4-yl]-4-methoxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
PubChem CID170149823
Molecular FormulaC25H29FN3O2PS
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC Name1-[4-[2-[1-ethyl-3-(1-fluoro-1-phosphanylethyl)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(C)(F)P)C1
InChIInChI=1S/C25H29FN3O2PS/c1-6-23(30)28-12-20(19-10-15(3)33-22(19)14-28)17-9-8-16(31-5)11-18(17)21-13-29(7-2)27-24(21)25(4,26)32/h6,8-11,13,20H,1,7,12,14,32H2,2-5H3
InChIKeyPKKLFDBDGMMVSL-UHFFFAOYSA-N
XLogP5.63
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 55.63
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-(1-fluoro-1-phosphanylethyl)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-(1-fluoro-1-phosphanylethyl)pyrazol-4-yl]-4-methoxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 170149823) is 1-[4-[2-[1-ethyl-3-(1-fluoro-1-phosphanylethyl)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-(1-fluoro-1-phosphanylethyl)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-(1-fluoro-1-phosphanylethyl)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(C)(F)P)C1.
What is the InChIKey of 1-[4-[2-[1-ethyl-3-(1-fluoro-1-phosphanylethyl)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 PKKLFDBDGMMVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN3O2PS/c1-6-23(30)28-12-20(19-10-15(3)33-22(19)14-28)17-9-8-16(31-5)11-18(17)21-13-29(7-2)27-24(21)25(4,26)32/h6,8-11,13,20H,1,7,12,14,32H2,2-5H3.
What are the key properties of 1-[4-[2-[1-ethyl-3-(1-fluoro-1-phosphanylethyl)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-(1-fluoro-1-phosphanylethyl)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 485.57 g/mol, XLogP of 5.63, 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-(1-fluoro-1-phosphanylethyl)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 170149823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).