1-[(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-2-prop-1-en-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

C25H24F3N3OS — CID 169069594

IUPAC1-[(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-2-prop-1-en-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2sc(C(=C)C)cc2[C@H](c2ccccc2-c2cn(CC)nc2C(F)(F)F)C1
InChIInChI=1S/C25H24F3N3OS/c1-5-23(32)30-12-19(18-11-21(15(3)4)33-22(18)14-30)16-9-7-8-10-17(16)20-13-31(6-2)29-24(20)25(26,27)28/h5,7-11,13,19H,1,3,6,12,14H2,2,4H3/t19-/m0/s1
InChIKeyJFQPBQASGVMQHN-IBGZPJMESA-N
MW471.55 g/mol
LogP6.34
Rot. Bonds5

About 1-[(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-2-prop-1-en-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

1-[(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-2-prop-1-en-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 169069594) has the molecular formula C25H24F3N3OS and a molecular weight of 471.55 g/mol. Its IUPAC name is 1-[(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-2-prop-1-en-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-2-prop-1-en-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
PubChem CID169069594
Molecular FormulaC25H24F3N3OS
Molecular Weight471.55 g/mol
Exact Mass471.16
IUPAC Name1-[(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-2-prop-1-en-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2sc(C(=C)C)cc2[C@H](c2ccccc2-c2cn(CC)nc2C(F)(F)F)C1
InChIInChI=1S/C25H24F3N3OS/c1-5-23(32)30-12-19(18-11-21(15(3)4)33-22(18)14-30)16-9-7-8-10-17(16)20-13-31(6-2)29-24(20)25(26,27)28/h5,7-11,13,19H,1,3,6,12,14H2,2,4H3/t19-/m0/s1
InChIKeyJFQPBQASGVMQHN-IBGZPJMESA-N
XLogP6.34
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-2-prop-1-en-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-2-prop-1-en-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 169069594) is 1-[(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-2-prop-1-en-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-2-prop-1-en-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-2-prop-1-en-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1Cc2sc(C(=C)C)cc2[C@H](c2ccccc2-c2cn(CC)nc2C(F)(F)F)C1.
What is the InChIKey of 1-[(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-2-prop-1-en-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The InChIKey is JFQPBQASGVMQHN-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24F3N3OS/c1-5-23(32)30-12-19(18-11-21(15(3)4)33-22(18)14-30)16-9-7-8-10-17(16)20-13-31(6-2)29-24(20)25(26,27)28/h5,7-11,13,19H,1,3,6,12,14H2,2,4H3/t19-/m0/s1.
What are the key properties of 1-[(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-2-prop-1-en-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
1-[(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-2-prop-1-en-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 471.55 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-2-prop-1-en-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 169069594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).