2-(4-fluorophenoxy)-2-methyl-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

C21H20FNO2S2 — CID 51858379

IUPAC2-(4-fluorophenoxy)-2-methyl-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESCC(C)(Oc1ccc(F)cc1)C(=O)N1CCc2sccc2[C@H]1c1cccs1
InChIInChI=1S/C21H20FNO2S2/c1-21(2,25-15-7-5-14(22)6-8-15)20(24)23-11-9-17-16(10-13-27-17)19(23)18-4-3-12-26-18/h3-8,10,12-13,19H,9,11H2,1-2H3/t19-/m0/s1
InChIKeyRFBKZGOROFHZIW-IBGZPJMESA-N
MW401.53 g/mol
LogP5.28
Rot. Bonds4

About 2-(4-fluorophenoxy)-2-methyl-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

2-(4-fluorophenoxy)-2-methyl-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 51858379) has the molecular formula C21H20FNO2S2 and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-2-methyl-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-2-methyl-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
PubChem CID51858379
Molecular FormulaC21H20FNO2S2
Molecular Weight401.53 g/mol
Exact Mass401.09
IUPAC Name2-(4-fluorophenoxy)-2-methyl-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESCC(C)(Oc1ccc(F)cc1)C(=O)N1CCc2sccc2[C@H]1c1cccs1
InChIInChI=1S/C21H20FNO2S2/c1-21(2,25-15-7-5-14(22)6-8-15)20(24)23-11-9-17-16(10-13-27-17)19(23)18-4-3-12-26-18/h3-8,10,12-13,19H,9,11H2,1-2H3/t19-/m0/s1
InChIKeyRFBKZGOROFHZIW-IBGZPJMESA-N
XLogP5.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-difluorophenyl)-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 9075024
2-(4-methoxyphenyl)sulfanyl-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 9075414
methyl 4-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzoate
CID 9075048
2-(4-methoxyphenoxy)-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 9074713
(4-fluorophenyl)-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 21264416
methyl 5-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)thiophene-2-carboxylate
CID 42942144
(4-methylphenyl)-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 9074460
(3,4-difluorophenyl)-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 9074636
(2-bromo-5-methoxyphenyl)-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 16577027
[2-(difluoromethoxy)phenyl]-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 43036207
3-(2-methoxyphenyl)-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 9075123
2-naphthalen-2-yloxy-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 9074657

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-2-methyl-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The IUPAC name of 2-(4-fluorophenoxy)-2-methyl-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (CID 51858379) is 2-(4-fluorophenoxy)-2-methyl-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 2-(4-fluorophenoxy)-2-methyl-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for 2-(4-fluorophenoxy)-2-methyl-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is CC(C)(Oc1ccc(F)cc1)C(=O)N1CCc2sccc2[C@H]1c1cccs1.
What is the InChIKey of 2-(4-fluorophenoxy)-2-methyl-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The InChIKey is RFBKZGOROFHZIW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20FNO2S2/c1-21(2,25-15-7-5-14(22)6-8-15)20(24)23-11-9-17-16(10-13-27-17)19(23)18-4-3-12-26-18/h3-8,10,12-13,19H,9,11H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-(4-fluorophenoxy)-2-methyl-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
2-(4-fluorophenoxy)-2-methyl-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 401.53 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-2-methyl-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 51858379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).