4-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

C19H19N3O4S — CID 99636278

IUPAC4-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESO=c1c2c3c(sc2ncn1C[C@H](O)c1cccc([N+](=O)[O-])c1)CCCCC3
InChIInChI=1S/C19H19N3O4S/c23-15(12-5-4-6-13(9-12)22(25)26)10-21-11-20-18-17(19(21)24)14-7-2-1-3-8-16(14)27-18/h4-6,9,11,15,23H,1-3,7-8,10H2/t15-/m0/s1
InChIKeyPKKJDFSSYRKWIG-HNNXBMFYSA-N
MW385.45 g/mol
LogP3.37
Rot. Bonds4

About 4-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

4-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 99636278) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 4-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID99636278
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name4-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESO=c1c2c3c(sc2ncn1C[C@H](O)c1cccc([N+](=O)[O-])c1)CCCCC3
InChIInChI=1S/C19H19N3O4S/c23-15(12-5-4-6-13(9-12)22(25)26)10-21-11-20-18-17(19(21)24)14-7-2-1-3-8-16(14)27-18/h4-6,9,11,15,23H,1-3,7-8,10H2/t15-/m0/s1
InChIKeyPKKJDFSSYRKWIG-HNNXBMFYSA-N
XLogP3.37
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
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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Related Compounds

11-[2-(2-fluorophenyl)-2-hydroxyethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 110885191
(7S)-3-[(2R)-2-hydroxy-2-phenylethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25479376
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 7104065
4-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 95122129
N-benzhydryl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7885819
4-(3-hydroxypropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 110892009
3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 735220
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629474
3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24562534
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 3135585
3-(carbazol-9-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 176509121

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 99636278) is 4-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is O=c1c2c3c(sc2ncn1C[C@H](O)c1cccc([N+](=O)[O-])c1)CCCCC3.
What is the InChIKey of 4-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The InChIKey is PKKJDFSSYRKWIG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c23-15(12-5-4-6-13(9-12)22(25)26)10-21-11-20-18-17(19(21)24)14-7-2-1-3-8-16(14)27-18/h4-6,9,11,15,23H,1-3,7-8,10H2/t15-/m0/s1.
What are the key properties of 4-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
4-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one has a molecular weight of 385.45 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 99636278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).