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

C18H16N6S2 — CID 133404754

IUPAC2-ethyl-4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
SMILESC=CCn1c(Sc2nc(CC)nc3sccc23)nnc1-c1ccccn1
InChIInChI=1S/C18H16N6S2/c1-3-10-24-15(13-7-5-6-9-19-13)22-23-18(24)26-17-12-8-11-25-16(12)20-14(4-2)21-17/h3,5-9,11H,1,4,10H2,2H3
InChIKeyUEUDYXRPYPJLTB-UHFFFAOYSA-N
MW380.50 g/mol
LogP4.24
Rot. Bonds6

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

2-ethyl-4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine (PubChem CID 133404754) has the molecular formula C18H16N6S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 2-ethyl-4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-ethyl-4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
PubChem CID133404754
Molecular FormulaC18H16N6S2
Molecular Weight380.50 g/mol
Exact Mass380.09
IUPAC Name2-ethyl-4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
SMILESC=CCn1c(Sc2nc(CC)nc3sccc23)nnc1-c1ccccn1
InChIInChI=1S/C18H16N6S2/c1-3-10-24-15(13-7-5-6-9-19-13)22-23-18(24)26-17-12-8-11-25-16(12)20-14(4-2)21-17/h3,5-9,11H,1,4,10H2,2H3
InChIKeyUEUDYXRPYPJLTB-UHFFFAOYSA-N
XLogP4.24
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-ethyl-4-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
CID 133404746
2-ethyl-4-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
CID 133404753
5-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile
CID 133492984
2-ethyl-4-(1-propan-2-yltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine
CID 91646376
4-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
CID 155949935
2-[5-[(4-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 1034360
4-chloro-2-cyclopropyl-6-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
CID 133420956
4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
CID 51285691
2-methylsulfanyl-7-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-[1,3]thiazolo[4,5-d]pyrimidine
CID 133444025
4-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine
CID 24685624
N-(4-acetylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17381914
2-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 1423711

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 2-ethyl-4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine (CID 133404754) is 2-ethyl-4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 2-ethyl-4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 2-ethyl-4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine is C=CCn1c(Sc2nc(CC)nc3sccc23)nnc1-c1ccccn1.
What is the InChIKey of 2-ethyl-4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
The InChIKey is UEUDYXRPYPJLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6S2/c1-3-10-24-15(13-7-5-6-9-19-13)22-23-18(24)26-17-12-8-11-25-16(12)20-14(4-2)21-17/h3,5-9,11H,1,4,10H2,2H3.
What are the key properties of 2-ethyl-4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
2-ethyl-4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine has a molecular weight of 380.50 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 133404754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).