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

C22H19N3O5S — CID 86766140

IUPAC(6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4-phenyl-5-thiophen-3-yl-5,6-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc([C@H]2NC(=O)N=C(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/h3-12,18,20,26H,2H2,1H3,(H,24,27)/t18?,20-/m1/s1
InChIKeyAKDQCRSWAYXLAK-ROPPNANJSA-N
MW437.48 g/mol
LogP4.80
Rot. Bonds6

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

(6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4-phenyl-5-thiophen-3-yl-5,6-dihydro-1H-pyrimidin-2-one (PubChem CID 86766140) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is (6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4-phenyl-5-thiophen-3-yl-5,6-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4-phenyl-5-thiophen-3-yl-5,6-dihydro-1H-pyrimidin-2-one
PubChem CID86766140
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name(6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4-phenyl-5-thiophen-3-yl-5,6-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc([C@H]2NC(=O)N=C(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/h3-12,18,20,26H,2H2,1H3,(H,24,27)/t18?,20-/m1/s1
InChIKeyAKDQCRSWAYXLAK-ROPPNANJSA-N
XLogP4.80
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.80
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4-phenyl-5-thiophen-3-yl-5,6-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4-phenyl-5-thiophen-3-yl-5,6-dihydro-1H-pyrimidin-2-one (CID 86766140) is (6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4-phenyl-5-thiophen-3-yl-5,6-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4-phenyl-5-thiophen-3-yl-5,6-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4-phenyl-5-thiophen-3-yl-5,6-dihydro-1H-pyrimidin-2-one is CCOc1cc([C@H]2NC(=O)N=C(c3ccccc3)C2c2ccsc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of (6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4-phenyl-5-thiophen-3-yl-5,6-dihydro-1H-pyrimidin-2-one?
The InChIKey is AKDQCRSWAYXLAK-ROPPNANJSA-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/h3-12,18,20,26H,2H2,1H3,(H,24,27)/t18?,20-/m1/s1.
What are the key properties of (6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4-phenyl-5-thiophen-3-yl-5,6-dihydro-1H-pyrimidin-2-one?
(6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4-phenyl-5-thiophen-3-yl-5,6-dihydro-1H-pyrimidin-2-one has a molecular weight of 437.48 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4-phenyl-5-thiophen-3-yl-5,6-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 86766140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).