(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

C29H34N2O3S — CID 40873568

IUPAC(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
SMILESCCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OCc4ccccc4)c(OC)c2)N3)C1
InChIInChI=1S/C29H34N2O3S/c1-5-29(2,3)20-12-13-21-24(16-20)35-28-25(21)27(32)30-26(31-28)19-11-14-22(23(15-19)33-4)34-17-18-9-7-6-8-10-18/h6-11,14-15,20,26,31H,5,12-13,16-17H2,1-4H3,(H,30,32)/t20-,26-/m0/s1
InChIKeyHDIJGHQJURBOCL-FNZWTVRRSA-N
MW490.67 g/mol
LogP6.73
Rot. Bonds7

About (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

(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 (PubChem CID 40873568) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40873568
Molecular FormulaC29H34N2O3S
Molecular Weight490.67 g/mol
Exact Mass490.23
IUPAC Name(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
SMILESCCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OCc4ccccc4)c(OC)c2)N3)C1
InChIInChI=1S/C29H34N2O3S/c1-5-29(2,3)20-12-13-21-24(16-20)35-28-25(21)27(32)30-26(31-28)19-11-14-22(23(15-19)33-4)34-17-18-9-7-6-8-10-18/h6-11,14-15,20,26,31H,5,12-13,16-17H2,1-4H3,(H,30,32)/t20-,26-/m0/s1
InChIKeyHDIJGHQJURBOCL-FNZWTVRRSA-N
XLogP6.73
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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
(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
(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-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,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,7R)-2-(3-ethoxy-4-phenylmethoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26876411
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)-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-(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
[2-ethoxy-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] thiophene-2-carboxylate
CID 40873492
(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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OCc4ccccc4)c(OC)c2)N3)C1.
What is the InChIKey of (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?
The InChIKey is HDIJGHQJURBOCL-FNZWTVRRSA-N. The full InChI is InChI=1S/C29H34N2O3S/c1-5-29(2,3)20-12-13-21-24(16-20)35-28-25(21)27(32)30-26(31-28)19-11-14-22(23(15-19)33-4)34-17-18-9-7-6-8-10-18/h6-11,14-15,20,26,31H,5,12-13,16-17H2,1-4H3,(H,30,32)/t20-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 490.67 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40873568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).