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

C23H21ClF3N3OS — CID 156810217

IUPAC1-[(4S)-2-chloro-4-[2-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2-c2c(C(F)(F)F)nn(CC)c2C)C1
InChIInChI=1S/C23H21ClF3N3OS/c1-4-20(31)29-11-17(16-10-19(24)32-18(16)12-29)14-8-6-7-9-15(14)21-13(3)30(5-2)28-22(21)23(25,26)27/h4,6-10,17H,1,5,11-12H2,2-3H3/t17-/m0/s1
InChIKeyFWLRMFRTZBTBJT-KRWDZBQOSA-N
MW479.96 g/mol
LogP6.27
Rot. Bonds4

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

1-[(4S)-2-chloro-4-[2-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 156810217) has the molecular formula C23H21ClF3N3OS and a molecular weight of 479.96 g/mol. Its IUPAC name is 1-[(4S)-2-chloro-4-[2-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4S)-2-chloro-4-[2-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
PubChem CID156810217
Molecular FormulaC23H21ClF3N3OS
Molecular Weight479.96 g/mol
Exact Mass479.10
IUPAC Name1-[(4S)-2-chloro-4-[2-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2-c2c(C(F)(F)F)nn(CC)c2C)C1
InChIInChI=1S/C23H21ClF3N3OS/c1-4-20(31)29-11-17(16-10-19(24)32-18(16)12-29)14-8-6-7-9-15(14)21-13(3)30(5-2)28-22(21)23(25,26)27/h4,6-10,17H,1,5,11-12H2,2-3H3/t17-/m0/s1
InChIKeyFWLRMFRTZBTBJT-KRWDZBQOSA-N
XLogP6.27
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 56.27
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)-2-chloro-4-[2-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4S)-2-chloro-4-[2-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 156810217) is 1-[(4S)-2-chloro-4-[2-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-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-[(4S)-2-chloro-4-[2-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4S)-2-chloro-4-[2-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-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-c2c(C(F)(F)F)nn(CC)c2C)C1.
What is the InChIKey of 1-[(4S)-2-chloro-4-[2-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The InChIKey is FWLRMFRTZBTBJT-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21ClF3N3OS/c1-4-20(31)29-11-17(16-10-19(24)32-18(16)12-29)14-8-6-7-9-15(14)21-13(3)30(5-2)28-22(21)23(25,26)27/h4,6-10,17H,1,5,11-12H2,2-3H3/t17-/m0/s1.
What are the key properties of 1-[(4S)-2-chloro-4-[2-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
1-[(4S)-2-chloro-4-[2-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 479.96 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2-chloro-4-[2-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 156810217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).