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

C18H18N2O3S — CID 958026

IUPACmethyl 4-[(2S)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2NC(=O)c3c(sc4c3CCCC4)N2)cc1
InChIInChI=1S/C18H18N2O3S/c1-23-18(22)11-8-6-10(7-9-11)15-19-16(21)14-12-4-2-3-5-13(12)24-17(14)20-15/h6-9,15,20H,2-5H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyIZNKGHRRVFVICG-HNNXBMFYSA-N
MW342.42 g/mol
LogP3.27
Rot. Bonds2

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

methyl 4-[(2S)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoate (PubChem CID 958026) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 4-[(2S)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoate
PubChem CID958026
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Namemethyl 4-[(2S)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2NC(=O)c3c(sc4c3CCCC4)N2)cc1
InChIInChI=1S/C18H18N2O3S/c1-23-18(22)11-8-6-10(7-9-11)15-19-16(21)14-12-4-2-3-5-13(12)24-17(14)20-15/h6-9,15,20H,2-5H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyIZNKGHRRVFVICG-HNNXBMFYSA-N
XLogP3.27
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-2-pyridin-4-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 719667
(2R)-2-(3,4-dimethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 957962
(10R)-10-(4-propan-2-yloxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 937552
2-(3-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3518448
2-[4-(dipropylamino)phenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 171982630
2-(3-ethoxy-4-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4770727
[4-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-methoxybenzoate
CID 26876467
[2-ethoxy-4-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 4-nitrobenzoate
CID 4770644
(2R)-2-(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 687419
2-(3,5-dibromo-4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4770605
[3-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] thiophene-2-carboxylate
CID 4770698
[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 26876367

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoate (CID 958026) is methyl 4-[(2S)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoate is COC(=O)c1ccc([C@H]2NC(=O)c3c(sc4c3CCCC4)N2)cc1.
What is the InChIKey of methyl 4-[(2S)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoate?
The InChIKey is IZNKGHRRVFVICG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-23-18(22)11-8-6-10(7-9-11)15-19-16(21)14-12-4-2-3-5-13(12)24-17(14)20-15/h6-9,15,20H,2-5H2,1H3,(H,19,21)/t15-/m0/s1.
What are the key properties of methyl 4-[(2S)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoate?
methyl 4-[(2S)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoate has a molecular weight of 342.42 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoate is sourced from PubChem (CID 958026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).