[3-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 3,4,5-trimethoxybenzoate

C30H34N2O6S — CID 98279021

IUPAC[3-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2cccc([C@@H]3NC(=O)c4c(sc5c4CC[C@@H](C(C)(C)C)C5)N3)c2)cc(OC)c1OC
InChIInChI=1S/C30H34N2O6S/c1-30(2,3)18-10-11-20-23(15-18)39-28-24(20)27(33)31-26(32-28)16-8-7-9-19(12-16)38-29(34)17-13-21(35-4)25(37-6)22(14-17)36-5/h7-9,12-14,18,26,32H,10-11,15H2,1-6H3,(H,31,33)/t18-,26-/m1/s1
InChIKeyBGUZDWLJRXXHKG-WXTAPIANSA-N
MW550.68 g/mol
LogP6.00
Rot. Bonds6

About [3-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 3,4,5-trimethoxybenzoate

[3-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 98279021) has the molecular formula C30H34N2O6S and a molecular weight of 550.68 g/mol. Its IUPAC name is [3-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[3-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 3,4,5-trimethoxybenzoate
PubChem CID98279021
Molecular FormulaC30H34N2O6S
Molecular Weight550.68 g/mol
Exact Mass550.21
IUPAC Name[3-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2cccc([C@@H]3NC(=O)c4c(sc5c4CC[C@@H](C(C)(C)C)C5)N3)c2)cc(OC)c1OC
InChIInChI=1S/C30H34N2O6S/c1-30(2,3)18-10-11-20-23(15-18)39-28-24(20)27(33)31-26(32-28)16-8-7-9-19(12-16)38-29(34)17-13-21(35-4)25(37-6)22(14-17)36-5/h7-9,12-14,18,26,32H,10-11,15H2,1-6H3,(H,31,33)/t18-,26-/m1/s1
InChIKeyBGUZDWLJRXXHKG-WXTAPIANSA-N
XLogP6.00
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 3,4,5-trimethoxybenzoate
CID 3779473
[3-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 3,4,5-trimethoxybenzoate
CID 26876222
[3-[(2S,7R)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] benzoate
CID 40873521
[4-(7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 3,4,5-trimethoxybenzoate
CID 3811466
[4-[(2S,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate
CID 27523799
[3-(11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate
CID 3501345
[3-[(2S,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate
CID 40873501
[4-[(2S,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-tert-butylbenzoate
CID 41339328
(2R,7R)-7-tert-butyl-2-(2,4-dimethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1123478
[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
[4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] naphthalene-1-carboxylate
CID 41339297
[4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 98279116

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [3-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 3,4,5-trimethoxybenzoate (CID 98279021) is [3-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [3-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [3-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2cccc([C@@H]3NC(=O)c4c(sc5c4CC[C@@H](C(C)(C)C)C5)N3)c2)cc(OC)c1OC.
What is the InChIKey of [3-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is BGUZDWLJRXXHKG-WXTAPIANSA-N. The full InChI is InChI=1S/C30H34N2O6S/c1-30(2,3)18-10-11-20-23(15-18)39-28-24(20)27(33)31-26(32-28)16-8-7-9-19(12-16)38-29(34)17-13-21(35-4)25(37-6)22(14-17)36-5/h7-9,12-14,18,26,32H,10-11,15H2,1-6H3,(H,31,33)/t18-,26-/m1/s1.
What are the key properties of [3-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 3,4,5-trimethoxybenzoate?
[3-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 550.68 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 98279021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).