(4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one

C22H19N3O5S — CID 51347474

IUPAC(4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2c2ccsc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C22H19N3O5S/c1-2-30-17-11-15(10-16(21(17)26)25(28)29)20-18(14-8-9-31-12-14)19(23-22(27)24-20)13-6-4-3-5-7-13/h3-12,20,26H,2H2,1H3,(H2,23,24,27)/t20-/m0/s1
InChIKeyCKYLUTWAKNOUEY-FQEVSTJZSA-N
MW437.48 g/mol
LogP4.68
Rot. Bonds6

About (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one

(4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 51347474) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID51347474
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name(4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2c2ccsc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C22H19N3O5S/c1-2-30-17-11-15(10-16(21(17)26)25(28)29)20-18(14-8-9-31-12-14)19(23-22(27)24-20)13-6-4-3-5-7-13/h3-12,20,26H,2H2,1H3,(H2,23,24,27)/t20-/m0/s1
InChIKeyCKYLUTWAKNOUEY-FQEVSTJZSA-N
XLogP4.68
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

US8906933, (S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6-diphenyl-3,4-dihydropyrimidin-2(1H)-one
CID 51000511
4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6-diphenyl-3,4-dihydropyrimidin-2(1H)-one
CID 51347325
4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-5-(thiophen-3-yl)-3,4-dihydropyrimidin-2(1H)-one
CID 51347327
4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(pyridin-3-yl)-5-(thiophen-3-yl)-3,4-dihydropyrimidin-2(1H)-one
CID 66825888
US8906933, (R)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6-diphenyl-3,4-dihydropyrimidin-2(1H)-one
CID 66826327
US8906933, (S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(pyridin-3-yl)-5-(thiophen-3-yl)-3,4-dihydropyrimidin-2(1H)-one
CID 67061118
6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4-phenyl-5-thiophen-3-yl-5,6-dihydro-1H-pyrimidin-2-one
CID 86766122
(6R)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4-phenyl-5-thiophen-3-yl-5,6-dihydro-1H-pyrimidin-2-one
CID 86766139
US8906933, (R)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-(pyridin-3-yl)-5-(thiophen-3-yl)-3,4-dihydropyrimidin-2(1H)-one
CID 66825887
US8906933, (R)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-5-(thiophen-3-yl)-3,4-dihydropyrimidin-2(1H)-one
CID 66826687
(6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4-phenyl-5-thiophen-3-yl-5,6-dihydro-1H-pyrimidin-2-one
CID 86766140
4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-(2-fluorophenyl)-6-phenyl-3,4-dihydropyrimidin-2(1H)-one
CID 51347478

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one (CID 51347474) is (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one is CCOc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2c2ccsc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is CKYLUTWAKNOUEY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-2-30-17-11-15(10-16(21(17)26)25(28)29)20-18(14-8-9-31-12-14)19(23-22(27)24-20)13-6-4-3-5-7-13/h3-12,20,26H,2H2,1H3,(H2,23,24,27)/t20-/m0/s1.
What are the key properties of (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one?
(4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 437.48 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-phenyl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 51347474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).