3-[3-(4-ethylphenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C26H33N3O2S — CID 23411576

IUPAC3-[3-(4-ethylphenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(OCCCn2c(CN3CCCC3)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C26H33N3O2S/c1-2-19-10-12-20(13-11-19)31-17-7-16-29-23(18-28-14-5-6-15-28)27-25-24(26(29)30)21-8-3-4-9-22(21)32-25/h10-13H,2-9,14-18H2,1H3
InChIKeyTVUMPHMQKUDAAV-UHFFFAOYSA-N
MW451.64 g/mol
LogP4.96
Rot. Bonds8

About 3-[3-(4-ethylphenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[3-(4-ethylphenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 23411576) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is 3-[3-(4-ethylphenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(4-ethylphenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID23411576
Molecular FormulaC26H33N3O2S
Molecular Weight451.64 g/mol
Exact Mass451.23
IUPAC Name3-[3-(4-ethylphenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(OCCCn2c(CN3CCCC3)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C26H33N3O2S/c1-2-19-10-12-20(13-11-19)31-17-7-16-29-23(18-28-14-5-6-15-28)27-25-24(26(29)30)21-8-3-4-9-22(21)32-25/h10-13H,2-9,14-18H2,1H3
InChIKeyTVUMPHMQKUDAAV-UHFFFAOYSA-N
XLogP4.96
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile
CID 2121595
3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23411687
3-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 39112122
11-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 25491524
3-[2-(azepan-1-yl)-2-oxoethyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23410604
3-[3-(4-chlorophenoxy)propyl]-2-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28530620
3-(2-methylphenyl)-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 10834422
3-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1051704
2-[2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 4848748
2-(diethylaminomethyl)-3-[2-(3-methylphenoxy)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28695079
3-[(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
CID 28895639
4-amino-11-ethyl-5-[(4-ethylphenoxy)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2021469

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethylphenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(4-ethylphenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 23411576) is 3-[3-(4-ethylphenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(4-ethylphenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(4-ethylphenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCc1ccc(OCCCn2c(CN3CCCC3)nc3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of 3-[3-(4-ethylphenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is TVUMPHMQKUDAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-2-19-10-12-20(13-11-19)31-17-7-16-29-23(18-28-14-5-6-15-28)27-25-24(26(29)30)21-8-3-4-9-22(21)32-25/h10-13H,2-9,14-18H2,1H3.
What are the key properties of 3-[3-(4-ethylphenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[3-(4-ethylphenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 451.64 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylphenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23411576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).