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

C21H24BrN3O3S — CID 40873641

IUPAC(2S,7R)-2-(4-bromo-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(Br)c([N+](=O)[O-])c2)N3)C1
InChIInChI=1S/C21H24BrN3O3S/c1-4-21(2,3)12-6-7-13-16(10-12)29-20-17(13)19(26)23-18(24-20)11-5-8-14(22)15(9-11)25(27)28/h5,8-9,12,18,24H,4,6-7,10H2,1-3H3,(H,23,26)/t12-,18+/m1/s1
InChIKeyITULKGOXXIATSN-XIKOKIGWSA-N
MW478.41 g/mol
LogP5.81
Rot. Bonds4

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

(2S,7R)-2-(4-bromo-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 40873641) has the molecular formula C21H24BrN3O3S and a molecular weight of 478.41 g/mol. Its IUPAC name is (2S,7R)-2-(4-bromo-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2S,7R)-2-(4-bromo-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID40873641
Molecular FormulaC21H24BrN3O3S
Molecular Weight478.41 g/mol
Exact Mass477.07
IUPAC Name(2S,7R)-2-(4-bromo-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(Br)c([N+](=O)[O-])c2)N3)C1
InChIInChI=1S/C21H24BrN3O3S/c1-4-21(2,3)12-6-7-13-16(10-12)29-20-17(13)19(26)23-18(24-20)11-5-8-14(22)15(9-11)25(27)28/h5,8-9,12,18,24H,4,6-7,10H2,1-3H3,(H,23,26)/t12-,18+/m1/s1
InChIKeyITULKGOXXIATSN-XIKOKIGWSA-N
XLogP5.81
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.41
LogP ≤ 55.81
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,7R)-2-(4-bromo-3-nitrophenyl)-7-(2-methylbutan-2-yl)-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,7R)-2-(4-methoxy-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26874826
(2S,7R)-2-(3,4-dichlorophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7280851
(2S,7S)-2-(4-fluorophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7279774
2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3738763
2-(4-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3767201
(2S,7R)-7-(2-methylbutan-2-yl)-2-phenyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276173
(2R,7S)-2-(3,5-dibromo-4-methoxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 98280296
(2R,7R)-2-(4-methoxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276273
(2S,7S)-7-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7281096
7-(2-methylbutan-2-yl)-2-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4317843
ethyl (5R)-5-(4-bromo-3-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 40874542
(2R,7R)-2-(3-bromo-5-chloro-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40873560

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-2-(4-bromo-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (2S,7R)-2-(4-bromo-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 40873641) is (2S,7R)-2-(4-bromo-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (2S,7R)-2-(4-bromo-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2S,7R)-2-(4-bromo-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(Br)c([N+](=O)[O-])c2)N3)C1.
What is the InChIKey of (2S,7R)-2-(4-bromo-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ITULKGOXXIATSN-XIKOKIGWSA-N. The full InChI is InChI=1S/C21H24BrN3O3S/c1-4-21(2,3)12-6-7-13-16(10-12)29-20-17(13)19(26)23-18(24-20)11-5-8-14(22)15(9-11)25(27)28/h5,8-9,12,18,24H,4,6-7,10H2,1-3H3,(H,23,26)/t12-,18+/m1/s1.
What are the key properties of (2S,7R)-2-(4-bromo-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(2S,7R)-2-(4-bromo-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 478.41 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-2-(4-bromo-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 40873641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).