methyl 3-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

C21H19N5O2S2 — CID 53046861

IUPACmethyl 3-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESC=CCn1c(SCc2cccc(C(=O)OC)c2)nnc1-c1sc2ncccc2c1N
InChIInChI=1S/C21H19N5O2S2/c1-3-10-26-18(17-16(22)15-8-5-9-23-19(15)30-17)24-25-21(26)29-12-13-6-4-7-14(11-13)20(27)28-2/h3-9,11H,1,10,12,22H2,2H3
InChIKeyWRAQRZJJBKJWEY-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.40
Rot. Bonds7

About methyl 3-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

methyl 3-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 53046861) has the molecular formula C21H19N5O2S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is methyl 3-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID53046861
Molecular FormulaC21H19N5O2S2
Molecular Weight437.55 g/mol
Exact Mass437.10
IUPAC Namemethyl 3-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESC=CCn1c(SCc2cccc(C(=O)OC)c2)nnc1-c1sc2ncccc2c1N
InChIInChI=1S/C21H19N5O2S2/c1-3-10-26-18(17-16(22)15-8-5-9-23-19(15)30-17)24-25-21(26)29-12-13-6-4-7-14(11-13)20(27)28-2/h3-9,11H,1,10,12,22H2,2H3
InChIKeyWRAQRZJJBKJWEY-UHFFFAOYSA-N
XLogP4.40
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 78764240
2-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thieno[2,3-b]pyridin-3-amine
CID 53046769
2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)acetamide
CID 53046852
methyl 3-[(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7885993
methyl 2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 53046801
N-(2-methoxyethyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 91635238
3-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 6466318
methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 51141111
2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 52991821
methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)benzoate
CID 51140562
3-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
CID 83275262
methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 8564349

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 53046861) is methyl 3-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is C=CCn1c(SCc2cccc(C(=O)OC)c2)nnc1-c1sc2ncccc2c1N.
What is the InChIKey of methyl 3-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is WRAQRZJJBKJWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S2/c1-3-10-26-18(17-16(22)15-8-5-9-23-19(15)30-17)24-25-21(26)29-12-13-6-4-7-14(11-13)20(27)28-2/h3-9,11H,1,10,12,22H2,2H3.
What are the key properties of methyl 3-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
methyl 3-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 437.55 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 53046861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).