(3S)-3-[(E)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-methylidenecyclopentan-1-one

C19H20O2S — CID 89384644

IUPAC(3S)-3-[(E)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-methylidenecyclopentan-1-one
SMILESC=C1CC(=O)C[C@H]1/C=C/C(O)CCc1cc2ccccc2s1
InChIInChI=1S/C19H20O2S/c1-13-10-17(21)11-14(13)6-7-16(20)8-9-18-12-15-4-2-3-5-19(15)22-18/h2-7,12,14,16,20H,1,8-11H2/b7-6+/t14-,16?/m1/s1
InChIKeyKSZRNWISIDIGGL-KKTCNTKQSA-N
MW312.43 g/mol
LogP4.29
Rot. Bonds5

About (3S)-3-[(E)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-methylidenecyclopentan-1-one

(3S)-3-[(E)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-methylidenecyclopentan-1-one (PubChem CID 89384644) has the molecular formula C19H20O2S and a molecular weight of 312.43 g/mol. Its IUPAC name is (3S)-3-[(E)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-methylidenecyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(E)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-methylidenecyclopentan-1-one
PubChem CID89384644
Molecular FormulaC19H20O2S
Molecular Weight312.43 g/mol
Exact Mass312.12
IUPAC Name(3S)-3-[(E)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-methylidenecyclopentan-1-one
SMILESC=C1CC(=O)C[C@H]1/C=C/C(O)CCc1cc2ccccc2s1
InChIInChI=1S/C19H20O2S/c1-13-10-17(21)11-14(13)6-7-16(20)8-9-18-12-15-4-2-3-5-19(15)22-18/h2-7,12,14,16,20H,1,8-11H2/b7-6+/t14-,16?/m1/s1
InChIKeyKSZRNWISIDIGGL-KKTCNTKQSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(E)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-methylidenecyclopentan-1-one?
The IUPAC name of (3S)-3-[(E)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-methylidenecyclopentan-1-one (CID 89384644) is (3S)-3-[(E)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-methylidenecyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(E)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-methylidenecyclopentan-1-one?
The canonical SMILES for (3S)-3-[(E)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-methylidenecyclopentan-1-one is C=C1CC(=O)C[C@H]1/C=C/C(O)CCc1cc2ccccc2s1.
What is the InChIKey of (3S)-3-[(E)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-methylidenecyclopentan-1-one?
The InChIKey is KSZRNWISIDIGGL-KKTCNTKQSA-N. The full InChI is InChI=1S/C19H20O2S/c1-13-10-17(21)11-14(13)6-7-16(20)8-9-18-12-15-4-2-3-5-19(15)22-18/h2-7,12,14,16,20H,1,8-11H2/b7-6+/t14-,16?/m1/s1.
What are the key properties of (3S)-3-[(E)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-methylidenecyclopentan-1-one?
(3S)-3-[(E)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-methylidenecyclopentan-1-one has a molecular weight of 312.43 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(E)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-methylidenecyclopentan-1-one is sourced from PubChem (CID 89384644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).