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

C21H18N4O5S — CID 67061118

IUPAC(4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-pyridin-3-yl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc([C@@H]2NC(=O)NC(c3cccnc3)=C2c2ccsc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C21H18N4O5S/c1-2-30-16-9-14(8-15(20(16)26)25(28)29)19-17(13-5-7-31-11-13)18(23-21(27)24-19)12-4-3-6-22-10-12/h3-11,19,26H,2H2,1H3,(H2,23,24,27)/t19-/m0/s1
InChIKeyOOLWDJTWVWHETJ-IBGZPJMESA-N
MW438.47 g/mol
LogP4.08
Rot. Bonds6

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

(4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-pyridin-3-yl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 67061118) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-pyridin-3-yl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-pyridin-3-yl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID67061118
Molecular FormulaC21H18N4O5S
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC Name(4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-pyridin-3-yl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc([C@@H]2NC(=O)NC(c3cccnc3)=C2c2ccsc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C21H18N4O5S/c1-2-30-16-9-14(8-15(20(16)26)25(28)29)19-17(13-5-7-31-11-13)18(23-21(27)24-19)12-4-3-6-22-10-12/h3-11,19,26H,2H2,1H3,(H2,23,24,27)/t19-/m0/s1
InChIKeyOOLWDJTWVWHETJ-IBGZPJMESA-N
XLogP4.08
TPSA126.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-pyridin-3-yl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-pyridin-3-yl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one (CID 67061118) is (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-pyridin-3-yl-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-pyridin-3-yl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-pyridin-3-yl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one is CCOc1cc([C@@H]2NC(=O)NC(c3cccnc3)=C2c2ccsc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-pyridin-3-yl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is OOLWDJTWVWHETJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18N4O5S/c1-2-30-16-9-14(8-15(20(16)26)25(28)29)19-17(13-5-7-31-11-13)18(23-21(27)24-19)12-4-3-6-22-10-12/h3-11,19,26H,2H2,1H3,(H2,23,24,27)/t19-/m0/s1.
What are the key properties of (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-pyridin-3-yl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one?
(4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-pyridin-3-yl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 438.47 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-pyridin-3-yl-5-thiophen-3-yl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 67061118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).