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

C27H27ClN2O4S — CID 4679613

IUPAC2-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Cl)c1OCCOc1cc(C)ccc1C
InChIInChI=1S/C27H27ClN2O4S/c1-15-8-9-16(2)20(12-15)33-10-11-34-24-19(28)13-17(14-21(24)32-3)25-29-26(31)23-18-6-4-5-7-22(18)35-27(23)30-25/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,29,30,31)
InChIKeyJZUMNVNVJZZIRH-UHFFFAOYSA-N
MW511.04 g/mol
LogP6.27
Rot. Bonds7

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

2-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 4679613) has the molecular formula C27H27ClN2O4S and a molecular weight of 511.04 g/mol. Its IUPAC name is 2-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID4679613
Molecular FormulaC27H27ClN2O4S
Molecular Weight511.04 g/mol
Exact Mass510.14
IUPAC Name2-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Cl)c1OCCOc1cc(C)ccc1C
InChIInChI=1S/C27H27ClN2O4S/c1-15-8-9-16(2)20(12-15)33-10-11-34-24-19(28)13-17(14-21(24)32-3)25-29-26(31)23-18-6-4-5-7-22(18)35-27(23)30-25/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,29,30,31)
InChIKeyJZUMNVNVJZZIRH-UHFFFAOYSA-N
XLogP6.27
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.04
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

5-(3,4-dimethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 3582850
2-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2284102
2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2285712
2-[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3312506
2-[4-[(4-methylphenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268602
2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)phenoxy]acetamide
CID 126000711
(7R)-2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 41121257
2-[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxy-5-prop-2-enylphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23775449
2-[4-methoxy-3-[(2-methoxyphenoxy)methyl]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 19587884
10-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 11702125
2-[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2047257
2-[4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetonitrile
CID 5112759

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 4679613) is 2-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Cl)c1OCCOc1cc(C)ccc1C.
What is the InChIKey of 2-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is JZUMNVNVJZZIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O4S/c1-15-8-9-16(2)20(12-15)33-10-11-34-24-19(28)13-17(14-21(24)32-3)25-29-26(31)23-18-6-4-5-7-22(18)35-27(23)30-25/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,29,30,31).
What are the key properties of 2-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 511.04 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4679613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).