(7S)-3-(2-fluorophenyl)-7-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

C24H24FNO3S — CID 94086321

IUPAC(7S)-3-(2-fluorophenyl)-7-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCOc1cc([C@@H]2CC(=O)Nc3c(-c4ccccc4F)csc32)ccc1OCC(C)C
InChIInChI=1S/C24H24FNO3S/c1-14(2)12-29-20-9-8-15(10-21(20)28-3)17-11-22(27)26-23-18(13-30-24(17)23)16-6-4-5-7-19(16)25/h4-10,13-14,17H,11-12H2,1-3H3,(H,26,27)/t17-/m0/s1
InChIKeyCMNIEYSMZXGPFZ-KRWDZBQOSA-N
MW425.53 g/mol
LogP6.07
Rot. Bonds6

About (7S)-3-(2-fluorophenyl)-7-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

(7S)-3-(2-fluorophenyl)-7-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 94086321) has the molecular formula C24H24FNO3S and a molecular weight of 425.53 g/mol. Its IUPAC name is (7S)-3-(2-fluorophenyl)-7-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-3-(2-fluorophenyl)-7-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID94086321
Molecular FormulaC24H24FNO3S
Molecular Weight425.53 g/mol
Exact Mass425.15
IUPAC Name(7S)-3-(2-fluorophenyl)-7-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCOc1cc([C@@H]2CC(=O)Nc3c(-c4ccccc4F)csc32)ccc1OCC(C)C
InChIInChI=1S/C24H24FNO3S/c1-14(2)12-29-20-9-8-15(10-21(20)28-3)17-11-22(27)26-23-18(13-30-24(17)23)16-6-4-5-7-19(16)25/h4-10,13-14,17H,11-12H2,1-3H3,(H,26,27)/t17-/m0/s1
InChIKeyCMNIEYSMZXGPFZ-KRWDZBQOSA-N
XLogP6.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811402
(7R)-7-[3-methoxy-4-(2-methylpropoxy)phenyl]-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086039
(7R)-3-(2-fluorophenyl)-7-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086290
(7S)-7-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086353
(7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086408
(7R)-7-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086539
(7S)-7-[3-methoxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061707
(7R)-7-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086356
(7R)-3-(2-fluorophenyl)-7-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086255
3-(4-fluorophenyl)-7-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811430
(7S)-3-(3-fluorophenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086415
3-(2-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 22587155

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(2-fluorophenyl)-7-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of (7S)-3-(2-fluorophenyl)-7-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 94086321) is (7S)-3-(2-fluorophenyl)-7-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for (7S)-3-(2-fluorophenyl)-7-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for (7S)-3-(2-fluorophenyl)-7-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is COc1cc([C@@H]2CC(=O)Nc3c(-c4ccccc4F)csc32)ccc1OCC(C)C.
What is the InChIKey of (7S)-3-(2-fluorophenyl)-7-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is CMNIEYSMZXGPFZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H24FNO3S/c1-14(2)12-29-20-9-8-15(10-21(20)28-3)17-11-22(27)26-23-18(13-30-24(17)23)16-6-4-5-7-19(16)25/h4-10,13-14,17H,11-12H2,1-3H3,(H,26,27)/t17-/m0/s1.
What are the key properties of (7S)-3-(2-fluorophenyl)-7-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
(7S)-3-(2-fluorophenyl)-7-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 425.53 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(2-fluorophenyl)-7-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 94086321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).