5-(4-methoxyphenyl)-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine

C18H15N5OS2 — CID 24653620

IUPAC5-(4-methoxyphenyl)-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
SMILESC=CCn1cnnc1Sc1ncnc2scc(-c3ccc(OC)cc3)c12
InChIInChI=1S/C18H15N5OS2/c1-3-8-23-11-21-22-18(23)26-17-15-14(9-25-16(15)19-10-20-17)12-4-6-13(24-2)7-5-12/h3-7,9-11H,1,8H2,2H3
InChIKeyZJDLHDJCQZFUDA-UHFFFAOYSA-N
MW381.49 g/mol
LogP4.30
Rot. Bonds6

About 5-(4-methoxyphenyl)-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine

5-(4-methoxyphenyl)-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine (PubChem CID 24653620) has the molecular formula C18H15N5OS2 and a molecular weight of 381.49 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
PubChem CID24653620
Molecular FormulaC18H15N5OS2
Molecular Weight381.49 g/mol
Exact Mass381.07
IUPAC Name5-(4-methoxyphenyl)-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
SMILESC=CCn1cnnc1Sc1ncnc2scc(-c3ccc(OC)cc3)c12
InChIInChI=1S/C18H15N5OS2/c1-3-8-23-11-21-22-18(23)26-17-15-14(9-25-16(15)19-10-20-17)12-4-6-13(24-2)7-5-12/h3-7,9-11H,1,8H2,2H3
InChIKeyZJDLHDJCQZFUDA-UHFFFAOYSA-N
XLogP4.30
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)-4-prop-2-enylsulfanylthieno[2,3-d]pyrimidine
CID 7674257
2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetonitrile
CID 7674256
4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
CID 24565688
ethyl 2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 44636139
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 725229
N-(3-ethoxypropyl)-5-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 24623849
4-[(3-methoxyphenyl)methylsulfanyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
CID 2024163
4-(4-benzylpiperazin-1-yl)-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
CID 1189434
N-(2-methoxyethyl)-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 2116537
(2S)-1-N-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,2-diamine
CID 166304017
5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine
CID 17441653
N-[(3-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 33055583

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 5-(4-methoxyphenyl)-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine (CID 24653620) is 5-(4-methoxyphenyl)-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-(4-methoxyphenyl)-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 5-(4-methoxyphenyl)-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine is C=CCn1cnnc1Sc1ncnc2scc(-c3ccc(OC)cc3)c12.
What is the InChIKey of 5-(4-methoxyphenyl)-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
The InChIKey is ZJDLHDJCQZFUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS2/c1-3-8-23-11-21-22-18(23)26-17-15-14(9-25-16(15)19-10-20-17)12-4-6-13(24-2)7-5-12/h3-7,9-11H,1,8H2,2H3.
What are the key properties of 5-(4-methoxyphenyl)-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
5-(4-methoxyphenyl)-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine has a molecular weight of 381.49 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 24653620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).