(3S)-5-ethyl-1-[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]-1-oxo-4-propyl-3,4-dihydro-2H-thiophene-3-carbaldehyde

C23H26FNO4S — CID 143885322

IUPAC(3S)-5-ethyl-1-[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]-1-oxo-4-propyl-3,4-dihydro-2H-thiophene-3-carbaldehyde
SMILESCCCC1C(CC)=S(=O)(c2ccc(F)cc2Cc2cccc([N+](=O)[O-])c2)C[C@@H]1C=O
InChIInChI=1S/C23H26FNO4S/c1-3-6-21-18(14-26)15-30(29,22(21)4-2)23-10-9-19(24)13-17(23)11-16-7-5-8-20(12-16)25(27)28/h5,7-10,12-14,18,21H,3-4,6,11,15H2,1-2H3/t18-,21?,30?/m0/s1
InChIKeyFPERANCMPLPMGW-NLYITROOSA-N
MW431.53 g/mol
LogP4.80
Rot. Bonds8

About (3S)-5-ethyl-1-[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]-1-oxo-4-propyl-3,4-dihydro-2H-thiophene-3-carbaldehyde

(3S)-5-ethyl-1-[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]-1-oxo-4-propyl-3,4-dihydro-2H-thiophene-3-carbaldehyde (PubChem CID 143885322) has the molecular formula C23H26FNO4S and a molecular weight of 431.53 g/mol. Its IUPAC name is (3S)-5-ethyl-1-[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]-1-oxo-4-propyl-3,4-dihydro-2H-thiophene-3-carbaldehyde.

Molecular Properties

Compound Name(3S)-5-ethyl-1-[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]-1-oxo-4-propyl-3,4-dihydro-2H-thiophene-3-carbaldehyde
PubChem CID143885322
Molecular FormulaC23H26FNO4S
Molecular Weight431.53 g/mol
Exact Mass431.16
IUPAC Name(3S)-5-ethyl-1-[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]-1-oxo-4-propyl-3,4-dihydro-2H-thiophene-3-carbaldehyde
SMILESCCCC1C(CC)=S(=O)(c2ccc(F)cc2Cc2cccc([N+](=O)[O-])c2)C[C@@H]1C=O
InChIInChI=1S/C23H26FNO4S/c1-3-6-21-18(14-26)15-30(29,22(21)4-2)23-10-9-19(24)13-17(23)11-16-7-5-8-20(12-16)25(27)28/h5,7-10,12-14,18,21H,3-4,6,11,15H2,1-2H3/t18-,21?,30?/m0/s1
InChIKeyFPERANCMPLPMGW-NLYITROOSA-N
XLogP4.80
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-ethyl-1-[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]-1-oxo-4-propyl-3,4-dihydro-2H-thiophene-3-carbaldehyde?
The IUPAC name of (3S)-5-ethyl-1-[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]-1-oxo-4-propyl-3,4-dihydro-2H-thiophene-3-carbaldehyde (CID 143885322) is (3S)-5-ethyl-1-[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]-1-oxo-4-propyl-3,4-dihydro-2H-thiophene-3-carbaldehyde.
What is the SMILES notation for (3S)-5-ethyl-1-[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]-1-oxo-4-propyl-3,4-dihydro-2H-thiophene-3-carbaldehyde?
The canonical SMILES for (3S)-5-ethyl-1-[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]-1-oxo-4-propyl-3,4-dihydro-2H-thiophene-3-carbaldehyde is CCCC1C(CC)=S(=O)(c2ccc(F)cc2Cc2cccc([N+](=O)[O-])c2)C[C@@H]1C=O.
What is the InChIKey of (3S)-5-ethyl-1-[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]-1-oxo-4-propyl-3,4-dihydro-2H-thiophene-3-carbaldehyde?
The InChIKey is FPERANCMPLPMGW-NLYITROOSA-N. The full InChI is InChI=1S/C23H26FNO4S/c1-3-6-21-18(14-26)15-30(29,22(21)4-2)23-10-9-19(24)13-17(23)11-16-7-5-8-20(12-16)25(27)28/h5,7-10,12-14,18,21H,3-4,6,11,15H2,1-2H3/t18-,21?,30?/m0/s1.
What are the key properties of (3S)-5-ethyl-1-[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]-1-oxo-4-propyl-3,4-dihydro-2H-thiophene-3-carbaldehyde?
(3S)-5-ethyl-1-[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]-1-oxo-4-propyl-3,4-dihydro-2H-thiophene-3-carbaldehyde has a molecular weight of 431.53 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-ethyl-1-[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]-1-oxo-4-propyl-3,4-dihydro-2H-thiophene-3-carbaldehyde is sourced from PubChem (CID 143885322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).