methyl 3-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate

C18H17N5O3S2 — CID 4917893

IUPACmethyl 3-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
SMILESC=CCn1c(SCC(=O)Nc2ccsc2C(=O)OC)nnc1-c1cccnc1
InChIInChI=1S/C18H17N5O3S2/c1-3-8-23-16(12-5-4-7-19-10-12)21-22-18(23)28-11-14(24)20-13-6-9-27-15(13)17(25)26-2/h3-7,9-10H,1,8,11H2,2H3,(H,20,24)
InChIKeyMPIOXPIOGKALDC-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.11
Rot. Bonds8

About methyl 3-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 4917893) has the molecular formula C18H17N5O3S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is methyl 3-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
PubChem CID4917893
Molecular FormulaC18H17N5O3S2
Molecular Weight415.50 g/mol
Exact Mass415.08
IUPAC Namemethyl 3-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
SMILESC=CCn1c(SCC(=O)Nc2ccsc2C(=O)OC)nnc1-c1cccnc1
InChIInChI=1S/C18H17N5O3S2/c1-3-8-23-16(12-5-4-7-19-10-12)21-22-18(23)28-11-14(24)20-13-6-9-27-15(13)17(25)26-2/h3-7,9-10H,1,8,11H2,2H3,(H,20,24)
InChIKeyMPIOXPIOGKALDC-UHFFFAOYSA-N
XLogP3.11
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2388246
methyl 2-{[([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1189921
ethyl 4-cyano-3-methyl-5-[({[5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]-2-thiophenecarboxylate
CID 2948527
Methyl 3-{[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]amino}-2-thiophenecarboxylate
CID 2768085
Thiophene-2-carboxylic acid {4-[2-(4-ethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-phenyl}-amide
CID 652653
N-[3-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide
CID 653177
2-[[2-[(4-Methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 2472115
N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide
CID 646821
Ethyl 2-[[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2495978
Thiophene-2-carboxylic acid {4-[2-(4-methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-phenyl}-amide
CID 3205903
2-[2-(4-Methyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 3137390
Ethyl 2-(2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 1536919

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate (CID 4917893) is methyl 3-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate is C=CCn1c(SCC(=O)Nc2ccsc2C(=O)OC)nnc1-c1cccnc1.
What is the InChIKey of methyl 3-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is MPIOXPIOGKALDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S2/c1-3-8-23-16(12-5-4-7-19-10-12)21-22-18(23)28-11-14(24)20-13-6-9-27-15(13)17(25)26-2/h3-7,9-10H,1,8,11H2,2H3,(H,20,24).
What are the key properties of methyl 3-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 415.50 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 4917893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).