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

C18H19IN2O3S — CID 3813458

IUPAC2-(4-hydroxy-3-iodo-5-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(C2NC(=O)c3c(sc4c3CCC(C)C4)N2)cc(I)c1O
InChIInChI=1S/C18H19IN2O3S/c1-8-3-4-10-13(5-8)25-18-14(10)17(23)20-16(21-18)9-6-11(19)15(22)12(7-9)24-2/h6-8,16,21-22H,3-5H2,1-2H3,(H,20,23)
InChIKeyYIKLNFAMXRHQHE-UHFFFAOYSA-N
MW470.33 g/mol
LogP4.05
Rot. Bonds2

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

2-(4-hydroxy-3-iodo-5-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3813458) has the molecular formula C18H19IN2O3S and a molecular weight of 470.33 g/mol. Its IUPAC name is 2-(4-hydroxy-3-iodo-5-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-hydroxy-3-iodo-5-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3813458
Molecular FormulaC18H19IN2O3S
Molecular Weight470.33 g/mol
Exact Mass470.02
IUPAC Name2-(4-hydroxy-3-iodo-5-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(C2NC(=O)c3c(sc4c3CCC(C)C4)N2)cc(I)c1O
InChIInChI=1S/C18H19IN2O3S/c1-8-3-4-10-13(5-8)25-18-14(10)17(23)20-16(21-18)9-6-11(19)15(22)12(7-9)24-2/h6-8,16,21-22H,3-5H2,1-2H3,(H,20,23)
InChIKeyYIKLNFAMXRHQHE-UHFFFAOYSA-N
XLogP4.05
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,7S)-2-(3-ethoxy-4-hydroxy-5-iodophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26876180
(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
(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-ethoxy-4-hydroxy-5-iodophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 98280076
(2S,7R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26874643
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3725973
2-(3,5-diiodo-2-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3472521
[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
(2S,7R)-2-(3-ethoxy-4-hydroxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7275349
2-(3-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4615223
(2S,7S)-2-(2,4-dimethoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1220405
[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

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-iodo-5-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-hydroxy-3-iodo-5-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3813458) is 2-(4-hydroxy-3-iodo-5-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-hydroxy-3-iodo-5-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-hydroxy-3-iodo-5-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1cc(C2NC(=O)c3c(sc4c3CCC(C)C4)N2)cc(I)c1O.
What is the InChIKey of 2-(4-hydroxy-3-iodo-5-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is YIKLNFAMXRHQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN2O3S/c1-8-3-4-10-13(5-8)25-18-14(10)17(23)20-16(21-18)9-6-11(19)15(22)12(7-9)24-2/h6-8,16,21-22H,3-5H2,1-2H3,(H,20,23).
What are the key properties of 2-(4-hydroxy-3-iodo-5-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(4-hydroxy-3-iodo-5-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 470.33 g/mol, XLogP of 4.05, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-iodo-5-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3813458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).