7-tert-butyl-2-(4-hydroxy-3-iodophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H23IN2O2S — CID 23792778

IUPAC7-tert-butyl-2-(4-hydroxy-3-iodophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccc(O)c(I)c2)N3)C1
InChIInChI=1S/C20H23IN2O2S/c1-20(2,3)11-5-6-12-15(9-11)26-19-16(12)18(25)22-17(23-19)10-4-7-14(24)13(21)8-10/h4,7-8,11,17,23-24H,5-6,9H2,1-3H3,(H,22,25)
InChIKeyYPWZNVGUQUGENQ-UHFFFAOYSA-N
MW482.39 g/mol
LogP5.06
Rot. Bonds1

About 7-tert-butyl-2-(4-hydroxy-3-iodophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-tert-butyl-2-(4-hydroxy-3-iodophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 23792778) has the molecular formula C20H23IN2O2S and a molecular weight of 482.39 g/mol. Its IUPAC name is 7-tert-butyl-2-(4-hydroxy-3-iodophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-tert-butyl-2-(4-hydroxy-3-iodophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID23792778
Molecular FormulaC20H23IN2O2S
Molecular Weight482.39 g/mol
Exact Mass482.05
IUPAC Name7-tert-butyl-2-(4-hydroxy-3-iodophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccc(O)c(I)c2)N3)C1
InChIInChI=1S/C20H23IN2O2S/c1-20(2,3)11-5-6-12-15(9-11)26-19-16(12)18(25)22-17(23-19)10-4-7-14(24)13(21)8-10/h4,7-8,11,17,23-24H,5-6,9H2,1-3H3,(H,22,25)
InChIKeyYPWZNVGUQUGENQ-UHFFFAOYSA-N
XLogP5.06
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.39
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-tert-butyl-2-(4-hydroxy-3-iodophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

7-tert-butyl-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3248881
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
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-(4-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3767201
(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
(2S,7R)-7-tert-butyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2034460
(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
[4-[(2S,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-tert-butylbenzoate
CID 41339328
(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-(3,4-dichlorophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7280851
(2R,7S)-7-tert-butyl-2-(5-methylfuran-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7013660

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-(4-hydroxy-3-iodophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 7-tert-butyl-2-(4-hydroxy-3-iodophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-tert-butyl-2-(4-hydroxy-3-iodophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-tert-butyl-2-(4-hydroxy-3-iodophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccc(O)c(I)c2)N3)C1.
What is the InChIKey of 7-tert-butyl-2-(4-hydroxy-3-iodophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is YPWZNVGUQUGENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23IN2O2S/c1-20(2,3)11-5-6-12-15(9-11)26-19-16(12)18(25)22-17(23-19)10-4-7-14(24)13(21)8-10/h4,7-8,11,17,23-24H,5-6,9H2,1-3H3,(H,22,25).
What are the key properties of 7-tert-butyl-2-(4-hydroxy-3-iodophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-tert-butyl-2-(4-hydroxy-3-iodophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 482.39 g/mol, XLogP of 5.06, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-(4-hydroxy-3-iodophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23792778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).