(7aR)-5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one

C18H18FNO2S — CID 86318463

IUPAC(7aR)-5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
SMILESO=C1C=C2CN([C@H](C(=O)C3CC3)c3ccccc3F)CC[C@H]2S1
InChIInChI=1S/C18H18FNO2S/c19-14-4-2-1-3-13(14)17(18(22)11-5-6-11)20-8-7-15-12(10-20)9-16(21)23-15/h1-4,9,11,15,17H,5-8,10H2/t15-,17+/m1/s1
InChIKeyMJAMUSZUMAHFLH-WBVHZDCISA-N
MW331.41 g/mol
LogP3.12
Rot. Bonds4

About (7aR)-5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one

(7aR)-5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one (PubChem CID 86318463) has the molecular formula C18H18FNO2S and a molecular weight of 331.41 g/mol. Its IUPAC name is (7aR)-5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name(7aR)-5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
PubChem CID86318463
Molecular FormulaC18H18FNO2S
Molecular Weight331.41 g/mol
Exact Mass331.10
IUPAC Name(7aR)-5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
SMILESO=C1C=C2CN([C@H](C(=O)C3CC3)c3ccccc3F)CC[C@H]2S1
InChIInChI=1S/C18H18FNO2S/c19-14-4-2-1-3-13(14)17(18(22)11-5-6-11)20-8-7-15-12(10-20)9-16(21)23-15/h1-4,9,11,15,17H,5-8,10H2/t15-,17+/m1/s1
InChIKeyMJAMUSZUMAHFLH-WBVHZDCISA-N
XLogP3.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;hydrobromide
CID 66764663
5-[5-chloro-1-(2-fluorophenyl)-2-oxopentyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
CID 89186733
methyl (2S)-2-[(7aS)-2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetate;sulfuric acid
CID 71497118
2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetic acid
CID 54400228
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(thiadiazol-4-ylmethylidene)piperidin-1-yl]ethanone
CID 23138729
1-cyclopropyl-2-(2-fluorophenyl)-2-[4-sulfanyl-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-1-yl]ethanone;hydrochloride
CID 74020444
2-[3-[(2-amino-1,3-thiazol-4-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone
CID 74020341
(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid
CID 118753469
1-cyclopropyl-2-(2-fluorophenyl)-2-[4-(sulfanylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 18703832
(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride
CID 87662362
1-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-fluorophenyl)ethanone;nitric acid
CID 52916027
2-[(3E)-3-[(1-acetylpyrazol-3-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone
CID 23139048

Frequently Asked Questions

What is the IUPAC name of (7aR)-5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
The IUPAC name of (7aR)-5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one (CID 86318463) is (7aR)-5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one.
What is the SMILES notation for (7aR)-5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
The canonical SMILES for (7aR)-5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one is O=C1C=C2CN([C@H](C(=O)C3CC3)c3ccccc3F)CC[C@H]2S1.
What is the InChIKey of (7aR)-5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
The InChIKey is MJAMUSZUMAHFLH-WBVHZDCISA-N. The full InChI is InChI=1S/C18H18FNO2S/c19-14-4-2-1-3-13(14)17(18(22)11-5-6-11)20-8-7-15-12(10-20)9-16(21)23-15/h1-4,9,11,15,17H,5-8,10H2/t15-,17+/m1/s1.
What are the key properties of (7aR)-5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
(7aR)-5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one has a molecular weight of 331.41 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one is sourced from PubChem (CID 86318463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).