(2R)-2-(5-hydroxy-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C16H15N3O4S — CID 958027

IUPAC(2R)-2-(5-hydroxy-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1N[C@@H](c2cc(O)ccc2[N+](=O)[O-])Nc2sc3c(c21)CCCC3
InChIInChI=1S/C16H15N3O4S/c20-8-5-6-11(19(22)23)10(7-8)14-17-15(21)13-9-3-1-2-4-12(9)24-16(13)18-14/h5-7,14,18,20H,1-4H2,(H,17,21)/t14-/m1/s1
InChIKeyVOYJRFZQHBGNHT-CQSZACIVSA-N
MW345.38 g/mol
LogP3.09
Rot. Bonds2

About (2R)-2-(5-hydroxy-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(2R)-2-(5-hydroxy-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 958027) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is (2R)-2-(5-hydroxy-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2R)-2-(5-hydroxy-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID958027
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name(2R)-2-(5-hydroxy-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1N[C@@H](c2cc(O)ccc2[N+](=O)[O-])Nc2sc3c(c21)CCCC3
InChIInChI=1S/C16H15N3O4S/c20-8-5-6-11(19(22)23)10(7-8)14-17-15(21)13-9-3-1-2-4-12(9)24-16(13)18-14/h5-7,14,18,20H,1-4H2,(H,17,21)/t14-/m1/s1
InChIKeyVOYJRFZQHBGNHT-CQSZACIVSA-N
XLogP3.09
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.09
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

3-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)-4-nitrophenolate
CID 3579044
(2R)-2-(3-bromo-5-chloro-2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 35212808
2-[5-(2-nitrophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4770690
(5S)-11-methyl-5-(2-nitrophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 946236
2-(3,5-dibromo-4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4770605
(2R,7R)-7-ethyl-2-(2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276059
(2R)-2-(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 687419
(5S)-11-ethyl-5-(2-nitrophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7281856
(2S,7R)-2-(2-bromo-5-hydroxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27523773
(2R)-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 719668
(5S)-11-methyl-5-(6-nitro-1,3-benzodioxol-5-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 1421027
(5S)-5-(2,4-dihydroxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 6984053

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-hydroxy-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (2R)-2-(5-hydroxy-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 958027) is (2R)-2-(5-hydroxy-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (2R)-2-(5-hydroxy-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2R)-2-(5-hydroxy-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C1N[C@@H](c2cc(O)ccc2[N+](=O)[O-])Nc2sc3c(c21)CCCC3.
What is the InChIKey of (2R)-2-(5-hydroxy-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is VOYJRFZQHBGNHT-CQSZACIVSA-N. The full InChI is InChI=1S/C16H15N3O4S/c20-8-5-6-11(19(22)23)10(7-8)14-17-15(21)13-9-3-1-2-4-12(9)24-16(13)18-14/h5-7,14,18,20H,1-4H2,(H,17,21)/t14-/m1/s1.
What are the key properties of (2R)-2-(5-hydroxy-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(2R)-2-(5-hydroxy-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 345.38 g/mol, XLogP of 3.09, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-hydroxy-2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 958027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).