2-(4-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C21H26N2O2S — CID 3767201

IUPAC2-(4-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccc(O)cc2)N3)C1
InChIInChI=1S/C21H26N2O2S/c1-4-21(2,3)13-7-10-15-16(11-13)26-20-17(15)19(25)22-18(23-20)12-5-8-14(24)9-6-12/h5-6,8-9,13,18,23-24H,4,7,10-11H2,1-3H3,(H,22,25)
InChIKeyLSQXESBPHLZBOI-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.85
Rot. Bonds3

About 2-(4-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(4-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3767201) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3767201
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name2-(4-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccc(O)cc2)N3)C1
InChIInChI=1S/C21H26N2O2S/c1-4-21(2,3)13-7-10-15-16(11-13)26-20-17(15)19(25)22-18(23-20)12-5-8-14(24)9-6-12/h5-6,8-9,13,18,23-24H,4,7,10-11H2,1-3H3,(H,22,25)
InChIKeyLSQXESBPHLZBOI-UHFFFAOYSA-N
XLogP4.85
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 2-(4-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccc(O)cc2)N3)C1.
What is the InChIKey of 2-(4-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is LSQXESBPHLZBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-4-21(2,3)13-7-10-15-16(11-13)26-20-17(15)19(25)22-18(23-20)12-5-8-14(24)9-6-12/h5-6,8-9,13,18,23-24H,4,7,10-11H2,1-3H3,(H,22,25).
What are the key properties of 2-(4-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(4-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 370.52 g/mol, XLogP of 4.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3767201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).