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

C22H23N3OS — CID 170150220

IUPAC1-[(4S)-4-[2-(1-ethylpyrazol-4-yl)phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2sc(C)cc2[C@H](c2ccccc2-c2cnn(CC)c2)C1
InChIInChI=1S/C22H23N3OS/c1-4-22(26)24-13-20(19-10-15(3)27-21(19)14-24)18-9-7-6-8-17(18)16-11-23-25(5-2)12-16/h4,6-12,20H,1,5,13-14H2,2-3H3/t20-/m0/s1
InChIKeyHLDXNRHFGSJNLZ-FQEVSTJZSA-N
MW377.51 g/mol
LogP4.60
Rot. Bonds4

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

1-[(4S)-4-[2-(1-ethylpyrazol-4-yl)phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 170150220) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is 1-[(4S)-4-[2-(1-ethylpyrazol-4-yl)phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4S)-4-[2-(1-ethylpyrazol-4-yl)phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
PubChem CID170150220
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name1-[(4S)-4-[2-(1-ethylpyrazol-4-yl)phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2sc(C)cc2[C@H](c2ccccc2-c2cnn(CC)c2)C1
InChIInChI=1S/C22H23N3OS/c1-4-22(26)24-13-20(19-10-15(3)27-21(19)14-24)18-9-7-6-8-17(18)16-11-23-25(5-2)12-16/h4,6-12,20H,1,5,13-14H2,2-3H3/t20-/m0/s1
InChIKeyHLDXNRHFGSJNLZ-FQEVSTJZSA-N
XLogP4.60
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.60
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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Related Compounds

1-[2-chloro-4-[2-(1-methylpyrazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 169069523
1-[(4R)-2-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 164785772
1-[(4S)-2-methyl-4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155698273
1-[(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 166675778
1-[(4S)-2-ethenyl-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 169069614
1-[4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]-4-hydroxyphenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 170149888
1-[(4R)-2-ethyl-4-[2-[1-ethyl-3-[fluoro-bis(phosphanyl)methyl]pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 170149884
1-[(4S)-2-chloro-4-(2-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155140667
(E)-1-[(4S)-4-[2-[3-[difluoro(phosphanyl)methyl]-1-ethylpyrazol-4-yl]phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]pent-2-en-1-one
CID 170150174
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
N'-(methyliminomethyl)-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]benzenecarboximidamide
CID 156810337
1-[(4R)-2-chloro-4-[2-(5-chloro-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 156810475

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[2-(1-ethylpyrazol-4-yl)phenyl]-2-methyl-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-ethylpyrazol-4-yl)phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 170150220) is 1-[(4S)-4-[2-(1-ethylpyrazol-4-yl)phenyl]-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-[(4S)-4-[2-(1-ethylpyrazol-4-yl)phenyl]-2-methyl-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-ethylpyrazol-4-yl)phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1Cc2sc(C)cc2[C@H](c2ccccc2-c2cnn(CC)c2)C1.
What is the InChIKey of 1-[(4S)-4-[2-(1-ethylpyrazol-4-yl)phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The InChIKey is HLDXNRHFGSJNLZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-4-22(26)24-13-20(19-10-15(3)27-21(19)14-24)18-9-7-6-8-17(18)16-11-23-25(5-2)12-16/h4,6-12,20H,1,5,13-14H2,2-3H3/t20-/m0/s1.
What are the key properties of 1-[(4S)-4-[2-(1-ethylpyrazol-4-yl)phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
1-[(4S)-4-[2-(1-ethylpyrazol-4-yl)phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 377.51 g/mol, XLogP of 4.60, 4 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-ethylpyrazol-4-yl)phenyl]-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 170150220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).