2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C25H23BrN2O3S — CID 3517968

IUPAC2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C25H23BrN2O3S/c1-2-30-19-13-16(12-18(26)22(19)31-14-15-8-4-3-5-9-15)23-27-24(29)21-17-10-6-7-11-20(17)32-25(21)28-23/h3-5,8-9,12-13H,2,6-7,10-11,14H2,1H3,(H,27,28,29)
InChIKeyMNAHZQCRBCGPMI-UHFFFAOYSA-N
MW511.44 g/mol
LogP6.27
Rot. Bonds6

About 2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3517968) has the molecular formula C25H23BrN2O3S and a molecular weight of 511.44 g/mol. Its IUPAC name is 2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3517968
Molecular FormulaC25H23BrN2O3S
Molecular Weight511.44 g/mol
Exact Mass510.06
IUPAC Name2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C25H23BrN2O3S/c1-2-30-19-13-16(12-18(26)22(19)31-14-15-8-4-3-5-9-15)23-27-24(29)21-17-10-6-7-11-20(17)32-25(21)28-23/h3-5,8-9,12-13H,2,6-7,10-11,14H2,1H3,(H,27,28,29)
InChIKeyMNAHZQCRBCGPMI-UHFFFAOYSA-N
XLogP6.27
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.44
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3517968) is 2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Br)c1OCc1ccccc1.
What is the InChIKey of 2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is MNAHZQCRBCGPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O3S/c1-2-30-19-13-16(12-18(26)22(19)31-14-15-8-4-3-5-9-15)23-27-24(29)21-17-10-6-7-11-20(17)32-25(21)28-23/h3-5,8-9,12-13H,2,6-7,10-11,14H2,1H3,(H,27,28,29).
What are the key properties of 2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 511.44 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3517968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).