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

C25H24N2O4S — CID 2285712

IUPAC2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(OCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc2)c1
InChIInChI=1S/C25H24N2O4S/c1-29-18-5-4-6-19(15-18)31-14-13-30-17-11-9-16(10-12-17)23-26-24(28)22-20-7-2-3-8-21(20)32-25(22)27-23/h4-6,9-12,15H,2-3,7-8,13-14H2,1H3,(H,26,27,28)
InChIKeySVRYJUDFHGHURQ-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.00
Rot. Bonds7

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

2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2285712) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2285712
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(OCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc2)c1
InChIInChI=1S/C25H24N2O4S/c1-29-18-5-4-6-19(15-18)31-14-13-30-17-11-9-16(10-12-17)23-26-24(28)22-20-7-2-3-8-21(20)32-25(22)27-23/h4-6,9-12,15H,2-3,7-8,13-14H2,1H3,(H,26,27,28)
InChIKeySVRYJUDFHGHURQ-UHFFFAOYSA-N
XLogP5.00
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2285712) is 2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1cccc(OCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc2)c1.
What is the InChIKey of 2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is SVRYJUDFHGHURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-29-18-5-4-6-19(15-18)31-14-13-30-17-11-9-16(10-12-17)23-26-24(28)22-20-7-2-3-8-21(20)32-25(22)27-23/h4-6,9-12,15H,2-3,7-8,13-14H2,1H3,(H,26,27,28).
What are the key properties of 2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 448.54 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2285712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).