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

C22H27N3O5S — CID 40853218

IUPAC(2S,7R)-7-tert-butyl-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@@H](C(C)(C)C)C4)N2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C22H27N3O5S/c1-5-30-15-9-11(8-14(18(15)26)25(28)29)19-23-20(27)17-13-7-6-12(22(2,3)4)10-16(13)31-21(17)24-19/h8-9,12,19,24,26H,5-7,10H2,1-4H3,(H,23,27)/t12-,19+/m1/s1
InChIKeyOCNKLNATCZKFGP-BLVKFPJESA-N
MW445.54 g/mol
LogP4.77
Rot. Bonds4

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

(2S,7R)-7-tert-butyl-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 40853218) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is (2S,7R)-7-tert-butyl-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2S,7R)-7-tert-butyl-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID40853218
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name(2S,7R)-7-tert-butyl-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@@H](C(C)(C)C)C4)N2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C22H27N3O5S/c1-5-30-15-9-11(8-14(18(15)26)25(28)29)19-23-20(27)17-13-7-6-12(22(2,3)4)10-16(13)31-21(17)24-19/h8-9,12,19,24,26H,5-7,10H2,1-4H3,(H,23,27)/t12-,19+/m1/s1
InChIKeyOCNKLNATCZKFGP-BLVKFPJESA-N
XLogP4.77
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.77
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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Related Compounds

(2S,7S)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26874541
(2S,7R)-7-tert-butyl-2-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 98330789
(2S,7R)-2-(3-ethoxy-4-hydroxy-5-iodophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 98280076
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
(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
(2R,7S)-2-(5-bromo-3-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26875117
(2R,7S)-2-(3-ethoxy-4-hydroxy-5-iodophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26876180
[4-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-ethoxyphenyl] benzoate
CID 27523748
(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
(2S,7S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 41338966
(2S,7R)-2-(3-ethoxy-4-hydroxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7275349
(5R)-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 1418711

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-7-tert-butyl-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (2S,7R)-7-tert-butyl-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 40853218) is (2S,7R)-7-tert-butyl-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (2S,7R)-7-tert-butyl-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2S,7R)-7-tert-butyl-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCOc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@@H](C(C)(C)C)C4)N2)cc([N+](=O)[O-])c1O.
What is the InChIKey of (2S,7R)-7-tert-butyl-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is OCNKLNATCZKFGP-BLVKFPJESA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-5-30-15-9-11(8-14(18(15)26)25(28)29)19-23-20(27)17-13-7-6-12(22(2,3)4)10-16(13)31-21(17)24-19/h8-9,12,19,24,26H,5-7,10H2,1-4H3,(H,23,27)/t12-,19+/m1/s1.
What are the key properties of (2S,7R)-7-tert-butyl-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(2S,7R)-7-tert-butyl-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 445.54 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-7-tert-butyl-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 40853218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).