2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H23ClN2O3S — CID 23967736

IUPAC2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(C2NC(=O)c3c(sc4c3CCCC4)N2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C24H23ClN2O3S/c1-29-19-12-14(10-11-18(19)30-13-15-6-2-4-8-17(15)25)22-26-23(28)21-16-7-3-5-9-20(16)31-24(21)27-22/h2,4,6,8,10-12,22,27H,3,5,7,9,13H2,1H3,(H,26,28)
InChIKeyGHTONXJYBFXLML-UHFFFAOYSA-N
MW454.98 g/mol
LogP5.72
Rot. Bonds5

About 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 23967736) has the molecular formula C24H23ClN2O3S and a molecular weight of 454.98 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID23967736
Molecular FormulaC24H23ClN2O3S
Molecular Weight454.98 g/mol
Exact Mass454.11
IUPAC Name2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(C2NC(=O)c3c(sc4c3CCCC4)N2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C24H23ClN2O3S/c1-29-19-12-14(10-11-18(19)30-13-15-6-2-4-8-17(15)25)22-26-23(28)21-16-7-3-5-9-20(16)31-24(21)27-22/h2,4,6,8,10-12,22,27H,3,5,7,9,13H2,1H3,(H,26,28)
InChIKeyGHTONXJYBFXLML-UHFFFAOYSA-N
XLogP5.72
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(3,4-dimethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 957962
2-(3-ethoxy-4-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4770727
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,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
[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
2-(3-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3518448
5-[4-[(2-chlorophenyl)methoxy]phenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3626286
(5R)-11-benzyl-5-(3,4-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 40796357
(2R,7R)-2-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40873405
[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
methyl 4-[(2S)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoate
CID 958026
(5R)-5-(3-ethoxy-4-methoxyphenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7281558

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 23967736) is 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1cc(C2NC(=O)c3c(sc4c3CCCC4)N2)ccc1OCc1ccccc1Cl.
What is the InChIKey of 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is GHTONXJYBFXLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3S/c1-29-19-12-14(10-11-18(19)30-13-15-6-2-4-8-17(15)25)22-26-23(28)21-16-7-3-5-9-20(16)31-24(21)27-22/h2,4,6,8,10-12,22,27H,3,5,7,9,13H2,1H3,(H,26,28).
What are the key properties of 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 454.98 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23967736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).