[2-bromo-6-methoxy-4-[(2R,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] 4-methylbenzoate

C30H33BrN2O4S — CID 98151133

IUPAC[2-bromo-6-methoxy-4-[(2R,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] 4-methylbenzoate
SMILESCCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)c(OC(=O)c4ccc(C)cc4)c(OC)c2)N3)C1
InChIInChI=1S/C30H33BrN2O4S/c1-6-30(3,4)19-11-12-20-23(15-19)38-28-24(20)27(34)32-26(33-28)18-13-21(31)25(22(14-18)36-5)37-29(35)17-9-7-16(2)8-10-17/h7-10,13-14,19,26,33H,6,11-12,15H2,1-5H3,(H,32,34)/t19-,26-/m1/s1
InChIKeyROSNWTCIHGXAIE-NIYFSFCBSA-N
MW597.58 g/mol
LogP7.44
Rot. Bonds6

About [2-bromo-6-methoxy-4-[(2R,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] 4-methylbenzoate

[2-bromo-6-methoxy-4-[(2R,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] 4-methylbenzoate (PubChem CID 98151133) has the molecular formula C30H33BrN2O4S and a molecular weight of 597.58 g/mol. Its IUPAC name is [2-bromo-6-methoxy-4-[(2R,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] 4-methylbenzoate.

Molecular Properties

Compound Name[2-bromo-6-methoxy-4-[(2R,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] 4-methylbenzoate
PubChem CID98151133
Molecular FormulaC30H33BrN2O4S
Molecular Weight597.58 g/mol
Exact Mass596.13
IUPAC Name[2-bromo-6-methoxy-4-[(2R,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] 4-methylbenzoate
SMILESCCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)c(OC(=O)c4ccc(C)cc4)c(OC)c2)N3)C1
InChIInChI=1S/C30H33BrN2O4S/c1-6-30(3,4)19-11-12-20-23(15-19)38-28-24(20)27(34)32-26(33-28)18-13-21(31)25(22(14-18)36-5)37-29(35)17-9-7-16(2)8-10-17/h7-10,13-14,19,26,33H,6,11-12,15H2,1-5H3,(H,32,34)/t19-,26-/m1/s1
InChIKeyROSNWTCIHGXAIE-NIYFSFCBSA-N
XLogP7.44
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.58
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-bromo-6-methoxy-4-[(2R,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] 4-methylbenzoate with MolForge

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Related Compounds

(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
[2-methoxy-4-[(2R,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] 4-chlorobenzoate
CID 98151118
(2R,7S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40873320
[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
(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
[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
2-(3-methoxy-4-phenylmethoxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3632031
[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
(2S,7S)-2-(3-methoxy-4-phenylmethoxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40873568
(2S,7R)-2-(2,5-dimethoxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7280859
(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
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

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-methoxy-4-[(2R,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] 4-methylbenzoate?
The IUPAC name of [2-bromo-6-methoxy-4-[(2R,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] 4-methylbenzoate (CID 98151133) is [2-bromo-6-methoxy-4-[(2R,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] 4-methylbenzoate.
What is the SMILES notation for [2-bromo-6-methoxy-4-[(2R,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] 4-methylbenzoate?
The canonical SMILES for [2-bromo-6-methoxy-4-[(2R,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] 4-methylbenzoate is CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)c(OC(=O)c4ccc(C)cc4)c(OC)c2)N3)C1.
What is the InChIKey of [2-bromo-6-methoxy-4-[(2R,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] 4-methylbenzoate?
The InChIKey is ROSNWTCIHGXAIE-NIYFSFCBSA-N. The full InChI is InChI=1S/C30H33BrN2O4S/c1-6-30(3,4)19-11-12-20-23(15-19)38-28-24(20)27(34)32-26(33-28)18-13-21(31)25(22(14-18)36-5)37-29(35)17-9-7-16(2)8-10-17/h7-10,13-14,19,26,33H,6,11-12,15H2,1-5H3,(H,32,34)/t19-,26-/m1/s1.
What are the key properties of [2-bromo-6-methoxy-4-[(2R,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] 4-methylbenzoate?
[2-bromo-6-methoxy-4-[(2R,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] 4-methylbenzoate has a molecular weight of 597.58 g/mol, XLogP of 7.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-methoxy-4-[(2R,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] 4-methylbenzoate is sourced from PubChem (CID 98151133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).