(2R,7S)-7-tert-butyl-2-(3,5-diiodo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C21H24I2N2O2S — CID 98160383

IUPAC(2R,7S)-7-tert-butyl-2-(3,5-diiodo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1c(I)cc(I)cc1[C@@H]1NC(=O)c2c(sc3c2CC[C@H](C(C)(C)C)C3)N1
InChIInChI=1S/C21H24I2N2O2S/c1-21(2,3)10-5-6-12-15(7-10)28-20-16(12)19(26)24-18(25-20)13-8-11(22)9-14(23)17(13)27-4/h8-10,18,25H,5-7H2,1-4H3,(H,24,26)/t10-,18+/m0/s1
InChIKeyNQKWZKQXWCJSCU-XTZNXHDOSA-N
MW622.31 g/mol
LogP5.97
Rot. Bonds2

About (2R,7S)-7-tert-butyl-2-(3,5-diiodo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(2R,7S)-7-tert-butyl-2-(3,5-diiodo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 98160383) has the molecular formula C21H24I2N2O2S and a molecular weight of 622.31 g/mol. Its IUPAC name is (2R,7S)-7-tert-butyl-2-(3,5-diiodo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2R,7S)-7-tert-butyl-2-(3,5-diiodo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID98160383
Molecular FormulaC21H24I2N2O2S
Molecular Weight622.31 g/mol
Exact Mass621.96
IUPAC Name(2R,7S)-7-tert-butyl-2-(3,5-diiodo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1c(I)cc(I)cc1[C@@H]1NC(=O)c2c(sc3c2CC[C@H](C(C)(C)C)C3)N1
InChIInChI=1S/C21H24I2N2O2S/c1-21(2,3)10-5-6-12-15(7-10)28-20-16(12)19(26)24-18(25-20)13-8-11(22)9-14(23)17(13)27-4/h8-10,18,25H,5-7H2,1-4H3,(H,24,26)/t10-,18+/m0/s1
InChIKeyNQKWZKQXWCJSCU-XTZNXHDOSA-N
XLogP5.97
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.31
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,7S)-7-tert-butyl-2-(3,5-diiodo-2-methoxyphenyl)-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-(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
(2R,7R)-7-tert-butyl-2-(2,4-dimethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1123478
(2S,7S)-2-(5-bromo-2-methoxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27522945
(2S,7S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 41338966
7-tert-butyl-2-(4-hydroxy-3-iodophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23792778
7-tert-butyl-2-pyridin-4-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3263547
(2S,7R)-2-(2-bromo-5-hydroxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27523773
2-(2-hydroxy-5-iodo-3-methylphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3625030
7-tert-butyl-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3248881
(2R,7S)-2-(3,5-dibromo-4-methoxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 98280296
7-tert-butyl-2-naphthalen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3801649
(2S,7R)-7-tert-butyl-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 679132

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-7-tert-butyl-2-(3,5-diiodo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (2R,7S)-7-tert-butyl-2-(3,5-diiodo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 98160383) is (2R,7S)-7-tert-butyl-2-(3,5-diiodo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (2R,7S)-7-tert-butyl-2-(3,5-diiodo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2R,7S)-7-tert-butyl-2-(3,5-diiodo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1c(I)cc(I)cc1[C@@H]1NC(=O)c2c(sc3c2CC[C@H](C(C)(C)C)C3)N1.
What is the InChIKey of (2R,7S)-7-tert-butyl-2-(3,5-diiodo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is NQKWZKQXWCJSCU-XTZNXHDOSA-N. The full InChI is InChI=1S/C21H24I2N2O2S/c1-21(2,3)10-5-6-12-15(7-10)28-20-16(12)19(26)24-18(25-20)13-8-11(22)9-14(23)17(13)27-4/h8-10,18,25H,5-7H2,1-4H3,(H,24,26)/t10-,18+/m0/s1.
What are the key properties of (2R,7S)-7-tert-butyl-2-(3,5-diiodo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(2R,7S)-7-tert-butyl-2-(3,5-diiodo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 622.31 g/mol, XLogP of 5.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-7-tert-butyl-2-(3,5-diiodo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 98160383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).