2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C19H17N7OS2 — CID 55384280

IUPAC2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2nc(N)nc(Nc3ccccc3)n2)nc2sccc2c1=O
InChIInChI=1S/C19H17N7OS2/c1-2-9-26-16(27)13-8-10-28-15(13)24-19(26)29-11-14-22-17(20)25-18(23-14)21-12-6-4-3-5-7-12/h2-8,10H,1,9,11H2,(H3,20,21,22,23,25)
InChIKeyKDHKMUDQVSBWBU-UHFFFAOYSA-N
MW423.53 g/mol
LogP3.45
Rot. Bonds7

About 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 55384280) has the molecular formula C19H17N7OS2 and a molecular weight of 423.53 g/mol. Its IUPAC name is 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID55384280
Molecular FormulaC19H17N7OS2
Molecular Weight423.53 g/mol
Exact Mass423.09
IUPAC Name2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2nc(N)nc(Nc3ccccc3)n2)nc2sccc2c1=O
InChIInChI=1S/C19H17N7OS2/c1-2-9-26-16(27)13-8-10-28-15(13)24-19(26)29-11-14-22-17(20)25-18(23-14)21-12-6-4-3-5-7-12/h2-8,10H,1,9,11H2,(H3,20,21,22,23,25)
InChIKeyKDHKMUDQVSBWBU-UHFFFAOYSA-N
XLogP3.45
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-phenylethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 112784888
2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2571740
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 51140921
3-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile
CID 17400646
2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 42989793
2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 130188489
N-(2-acetylphenyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 29243747
2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
CID 55459196
6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 41213916
1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 28595728
6-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 40507353
2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 112784883

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 55384280) is 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2nc(N)nc(Nc3ccccc3)n2)nc2sccc2c1=O.
What is the InChIKey of 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is KDHKMUDQVSBWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7OS2/c1-2-9-26-16(27)13-8-10-28-15(13)24-19(26)29-11-14-22-17(20)25-18(23-14)21-12-6-4-3-5-7-12/h2-8,10H,1,9,11H2,(H3,20,21,22,23,25).
What are the key properties of 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 423.53 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55384280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).