2-methyl-4-[2-(3-methylphenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C20H22N2OS2 — CID 7906039

IUPAC2-methyl-4-[2-(3-methylphenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1cccc(OCCSc2nc(C)nc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C20H22N2OS2/c1-13-6-5-7-15(12-13)23-10-11-24-19-18-16-8-3-4-9-17(16)25-20(18)22-14(2)21-19/h5-7,12H,3-4,8-11H2,1-2H3
InChIKeyGZFBRMNTOALWTP-UHFFFAOYSA-N
MW370.54 g/mol
LogP5.36
Rot. Bonds5

About 2-methyl-4-[2-(3-methylphenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

2-methyl-4-[2-(3-methylphenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 7906039) has the molecular formula C20H22N2OS2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 2-methyl-4-[2-(3-methylphenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-methyl-4-[2-(3-methylphenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID7906039
Molecular FormulaC20H22N2OS2
Molecular Weight370.54 g/mol
Exact Mass370.12
IUPAC Name2-methyl-4-[2-(3-methylphenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1cccc(OCCSc2nc(C)nc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C20H22N2OS2/c1-13-6-5-7-15(12-13)23-10-11-24-19-18-16-8-3-4-9-17(16)25-20(18)22-14(2)21-19/h5-7,12H,3-4,8-11H2,1-2H3
InChIKeyGZFBRMNTOALWTP-UHFFFAOYSA-N
XLogP5.36
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[2-(3-methylphenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

4-[2-(4-methoxyphenoxy)ethylsulfanyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4011999
1-(3-methoxyphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 1374007
2-[2-(3-bromophenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3980404
2-[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethyl]isoindole-1,3-dione
CID 1183174
1-(3,4-dimethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 3150660
4-(2-methoxyethylsulfanyl)-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133327251
4-(1,3-benzodioxol-5-ylmethylsulfanyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1177212
2-(diethylaminomethyl)-3-[2-(3-methylphenoxy)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28695079
11-[2-(3-methylphenoxy)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7886064
10-[2-(3-fluorophenoxy)ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 39524864
2-(3-methylphenyl)-5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole
CID 9335332
N-(3-ethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 3881324

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(3-methylphenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-methyl-4-[2-(3-methylphenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 7906039) is 2-methyl-4-[2-(3-methylphenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-methyl-4-[2-(3-methylphenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-methyl-4-[2-(3-methylphenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1cccc(OCCSc2nc(C)nc3sc4c(c23)CCCC4)c1.
What is the InChIKey of 2-methyl-4-[2-(3-methylphenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is GZFBRMNTOALWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS2/c1-13-6-5-7-15(12-13)23-10-11-24-19-18-16-8-3-4-9-17(16)25-20(18)22-14(2)21-19/h5-7,12H,3-4,8-11H2,1-2H3.
What are the key properties of 2-methyl-4-[2-(3-methylphenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
2-methyl-4-[2-(3-methylphenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 370.54 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(3-methylphenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 7906039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).