(2S,7S)-7-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H19N3O3S — CID 7287861

IUPAC(2S,7S)-7-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3c2C(=O)N[C@H](/C=C/c2cccc([N+](=O)[O-])c2)N3)C1
InChIInChI=1S/C19H19N3O3S/c1-11-5-7-14-15(9-11)26-19-17(14)18(23)20-16(21-19)8-6-12-3-2-4-13(10-12)22(24)25/h2-4,6,8,10-11,16,21H,5,7,9H2,1H3,(H,20,23)/b8-6+/t11-,16-/m0/s1
InChIKeyHVYBXXQTRHGROY-NSNHRWCXSA-N
MW369.45 g/mol
LogP3.98
Rot. Bonds3

About (2S,7S)-7-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(2S,7S)-7-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7287861) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is (2S,7S)-7-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2S,7S)-7-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7287861
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name(2S,7S)-7-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3c2C(=O)N[C@H](/C=C/c2cccc([N+](=O)[O-])c2)N3)C1
InChIInChI=1S/C19H19N3O3S/c1-11-5-7-14-15(9-11)26-19-17(14)18(23)20-16(21-19)8-6-12-3-2-4-13(10-12)22(24)25/h2-4,6,8,10-11,16,21H,5,7,9H2,1H3,(H,20,23)/b8-6+/t11-,16-/m0/s1
InChIKeyHVYBXXQTRHGROY-NSNHRWCXSA-N
XLogP3.98
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,7S)-7-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(2S)-2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7640474
(5S)-11-ethyl-5-[(Z)-2-(3-nitrophenyl)ethenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7282149
(2S,7S)-2-[(E)-2-(furan-2-yl)ethenyl]-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7275297
(2R)-2-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 957973
(5R)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7281438
11-methyl-5-[2-(2-nitrophenyl)ethenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3511229
(2S,7R)-2-(4-chloro-3-nitrophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287819
methyl (6S)-6-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183624
(2S,7S)-2-[(Z)-1-bromo-2-phenylethenyl]-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2347035
(7S)-2-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586479
(2R,7R)-7-methyl-2-(2-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 952151
(5R)-11-methyl-5-(3-nitrophenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 6956209

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-7-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (2S,7S)-7-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7287861) is (2S,7S)-7-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (2S,7S)-7-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2S,7S)-7-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@H]1CCc2c(sc3c2C(=O)N[C@H](/C=C/c2cccc([N+](=O)[O-])c2)N3)C1.
What is the InChIKey of (2S,7S)-7-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is HVYBXXQTRHGROY-NSNHRWCXSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-11-5-7-14-15(9-11)26-19-17(14)18(23)20-16(21-19)8-6-12-3-2-4-13(10-12)22(24)25/h2-4,6,8,10-11,16,21H,5,7,9H2,1H3,(H,20,23)/b8-6+/t11-,16-/m0/s1.
What are the key properties of (2S,7S)-7-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(2S,7S)-7-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 369.45 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-7-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7287861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).