[2-methoxy-4-[(2R,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 2-chlorobenzoate

C25H23ClN2O4S — CID 26876174

IUPAC[2-methoxy-4-[(2R,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 2-chlorobenzoate
SMILESCOc1cc([C@@H]2NC(=O)c3c(sc4c3CC[C@H](C)C4)N2)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C25H23ClN2O4S/c1-13-7-9-16-20(11-13)33-24-21(16)23(29)27-22(28-24)14-8-10-18(19(12-14)31-2)32-25(30)15-5-3-4-6-17(15)26/h3-6,8,10,12-13,22,28H,7,9,11H2,1-2H3,(H,27,29)/t13-,22+/m0/s1
InChIKeyMEZHPBVGMRHYNA-WHEQGISXSA-N
MW482.99 g/mol
LogP5.61
Rot. Bonds4

About [2-methoxy-4-[(2R,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 2-chlorobenzoate

[2-methoxy-4-[(2R,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 2-chlorobenzoate (PubChem CID 26876174) has the molecular formula C25H23ClN2O4S and a molecular weight of 482.99 g/mol. Its IUPAC name is [2-methoxy-4-[(2R,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(2R,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 2-chlorobenzoate
PubChem CID26876174
Molecular FormulaC25H23ClN2O4S
Molecular Weight482.99 g/mol
Exact Mass482.11
IUPAC Name[2-methoxy-4-[(2R,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 2-chlorobenzoate
SMILESCOc1cc([C@@H]2NC(=O)c3c(sc4c3CC[C@H](C)C4)N2)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C25H23ClN2O4S/c1-13-7-9-16-20(11-13)33-24-21(16)23(29)27-22(28-24)14-8-10-18(19(12-14)31-2)32-25(30)15-5-3-4-6-17(15)26/h3-6,8,10,12-13,22,28H,7,9,11H2,1-2H3,(H,27,29)/t13-,22+/m0/s1
InChIKeyMEZHPBVGMRHYNA-WHEQGISXSA-N
XLogP5.61
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.99
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-methoxy-4-[(2R,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 2-chlorobenzoate with MolForge

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Related Compounds

[2-methoxy-4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-chlorobenzoate
CID 26876380
[2-methoxy-4-[(2S,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] furan-2-carboxylate
CID 26876196
[2-methoxy-4-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] furan-2-carboxylate
CID 26876193
(2S,7R)-2-(3-hydroxy-4-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287847
(2S,7R)-2-(3,4-dichlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287906
[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
[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
[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
[4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-methoxyphenyl] naphthalene-1-carboxylate
CID 26875785
(2R,7S)-2-(5-chloro-2-hydroxy-3-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287927
[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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(2R,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 2-chlorobenzoate?
The IUPAC name of [2-methoxy-4-[(2R,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 2-chlorobenzoate (CID 26876174) is [2-methoxy-4-[(2R,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [2-methoxy-4-[(2R,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [2-methoxy-4-[(2R,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 2-chlorobenzoate is COc1cc([C@@H]2NC(=O)c3c(sc4c3CC[C@H](C)C4)N2)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [2-methoxy-4-[(2R,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 2-chlorobenzoate?
The InChIKey is MEZHPBVGMRHYNA-WHEQGISXSA-N. The full InChI is InChI=1S/C25H23ClN2O4S/c1-13-7-9-16-20(11-13)33-24-21(16)23(29)27-22(28-24)14-8-10-18(19(12-14)31-2)32-25(30)15-5-3-4-6-17(15)26/h3-6,8,10,12-13,22,28H,7,9,11H2,1-2H3,(H,27,29)/t13-,22+/m0/s1.
What are the key properties of [2-methoxy-4-[(2R,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 2-chlorobenzoate?
[2-methoxy-4-[(2R,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 2-chlorobenzoate has a molecular weight of 482.99 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(2R,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 26876174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).