1-[(4R)-2-chloro-4-[2-[3-(2-phosphanylpropan-2-yl)-1-propylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

C25H29ClN3OPS — CID 170150123

About 1-[(4R)-2-chloro-4-[2-[3-(2-phosphanylpropan-2-yl)-1-propylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

1-[(4R)-2-chloro-4-[2-[3-(2-phosphanylpropan-2-yl)-1-propylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 170150123) has the molecular formula C25H29ClN3OPS and a molecular weight of 486.02 g/mol. Its IUPAC name is 1-[(4R)-2-chloro-4-[2-[3-(2-phosphanylpropan-2-yl)-1-propylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4R)-2-chloro-4-[2-[3-(2-phosphanylpropan-2-yl)-1-propylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 170150123
• Molecular Formula: C25H29ClN3OPS
• Molecular Weight: 486.02 g/mol
• Exact Mass: 485.15
• IUPAC Name: 1-[(4R)-2-chloro-4-[2-[3-(2-phosphanylpropan-2-yl)-1-propylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2sc(Cl)cc2[C@@H](c2ccccc2-c2cn(CCC)nc2C(C)(C)P)C1
• InChI: InChI=1S/C25H29ClN3OPS/c1-5-11-29-14-20(24(27-29)25(3,4)31)17-10-8-7-9-16(17)19-13-28(23(30)6-2)15-21-18(19)12-22(26)32-21/h6-10,12,14,19H,2,5,11,13,15,31H2,1,3-4H3/t19-/m1/s1
• InChIKey: LBQALAMYOLSSLP-LJQANCHMSA-N
• XLogP: 6.45
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.02
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2-chloro-4-[2-[3-(2-phosphanylpropan-2-yl)-1-propylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4R)-2-chloro-4-[2-[3-(2-phosphanylpropan-2-yl)-1-propylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 170150123) is 1-[(4R)-2-chloro-4-[2-[3-(2-phosphanylpropan-2-yl)-1-propylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(4R)-2-chloro-4-[2-[3-(2-phosphanylpropan-2-yl)-1-propylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(4R)-2-chloro-4-[2-[3-(2-phosphanylpropan-2-yl)-1-propylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1Cc2sc(Cl)cc2[C@@H](c2ccccc2-c2cn(CCC)nc2C(C)(C)P)C1.

What is the InChIKey of 1-[(4R)-2-chloro-4-[2-[3-(2-phosphanylpropan-2-yl)-1-propylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The InChIKey is LBQALAMYOLSSLP-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29ClN3OPS/c1-5-11-29-14-20(24(27-29)25(3,4)31)17-10-8-7-9-16(17)19-13-28(23(30)6-2)15-21-18(19)12-22(26)32-21/h6-10,12,14,19H,2,5,11,13,15,31H2,1,3-4H3/t19-/m1/s1.

What are the key properties of 1-[(4R)-2-chloro-4-[2-[3-(2-phosphanylpropan-2-yl)-1-propylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

1-[(4R)-2-chloro-4-[2-[3-(2-phosphanylpropan-2-yl)-1-propylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 486.02 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-2-chloro-4-[2-[3-(2-phosphanylpropan-2-yl)-1-propylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 170150123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).