(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

C19H21IN2O3S — CID 26876180

IUPAC(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
SMILESCCOc1cc([C@@H]2NC(=O)c3c(sc4c3CC[C@H](C)C4)N2)cc(I)c1O
InChIInChI=1S/C19H21IN2O3S/c1-3-25-13-8-10(7-12(20)16(13)23)17-21-18(24)15-11-5-4-9(2)6-14(11)26-19(15)22-17/h7-9,17,22-23H,3-6H2,1-2H3,(H,21,24)/t9-,17+/m0/s1
InChIKeyLHZPLGBKGLLTJM-HUTHGQBESA-N
MW484.36 g/mol
LogP4.44
Rot. Bonds3

About (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

(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 (PubChem CID 26876180) has the molecular formula C19H21IN2O3S and a molecular weight of 484.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID26876180
Molecular FormulaC19H21IN2O3S
Molecular Weight484.36 g/mol
Exact Mass484.03
IUPAC Name(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
SMILESCCOc1cc([C@@H]2NC(=O)c3c(sc4c3CC[C@H](C)C4)N2)cc(I)c1O
InChIInChI=1S/C19H21IN2O3S/c1-3-25-13-8-10(7-12(20)16(13)23)17-21-18(24)15-11-5-4-9(2)6-14(11)26-19(15)22-17/h7-9,17,22-23H,3-6H2,1-2H3,(H,21,24)/t9-,17+/m0/s1
InChIKeyLHZPLGBKGLLTJM-HUTHGQBESA-N
XLogP4.44
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.36
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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-ethoxy-4-hydroxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7275349
(5R)-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 1418711
(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
11-benzyl-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3465455
(2S,7S)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26874541
(2R,7R)-2-(2-ethoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287993
(2S,7R)-7-tert-butyl-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40853218
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc([C@@H]2NC(=O)c3c(sc4c3CC[C@H](C)C4)N2)cc(I)c1O.
What is the InChIKey of (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?
The InChIKey is LHZPLGBKGLLTJM-HUTHGQBESA-N. The full InChI is InChI=1S/C19H21IN2O3S/c1-3-25-13-8-10(7-12(20)16(13)23)17-21-18(24)15-11-5-4-9(2)6-14(11)26-19(15)22-17/h7-9,17,22-23H,3-6H2,1-2H3,(H,21,24)/t9-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 484.36 g/mol, XLogP of 4.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 26876180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).