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

C22H23N5O4S2 — CID 2959365

IUPACmethyl 3-[[2-[[4-prop-2-enyl-5-[1-(thiophene-2-carbonylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESC=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1C(C)NC(=O)c1cccs1
InChIInChI=1S/C22H23N5O4S2/c1-4-10-27-19(14(2)23-20(29)17-9-6-11-32-17)25-26-22(27)33-13-18(28)24-16-8-5-7-15(12-16)21(30)31-3/h4-9,11-12,14H,1,10,13H2,2-3H3,(H,23,29)(H,24,28)
InChIKeyKDNSXFQRUGIEBT-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.53
Rot. Bonds10

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

methyl 3-[[2-[[4-prop-2-enyl-5-[1-(thiophene-2-carbonylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 2959365) has the molecular formula C22H23N5O4S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is methyl 3-[[2-[[4-prop-2-enyl-5-[1-(thiophene-2-carbonylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[4-prop-2-enyl-5-[1-(thiophene-2-carbonylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID2959365
Molecular FormulaC22H23N5O4S2
Molecular Weight485.59 g/mol
Exact Mass485.12
IUPAC Namemethyl 3-[[2-[[4-prop-2-enyl-5-[1-(thiophene-2-carbonylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESC=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1C(C)NC(=O)c1cccs1
InChIInChI=1S/C22H23N5O4S2/c1-4-10-27-19(14(2)23-20(29)17-9-6-11-32-17)25-26-22(27)33-13-18(28)24-16-8-5-7-15(12-16)21(30)31-3/h4-9,11-12,14H,1,10,13H2,2-3H3,(H,23,29)(H,24,28)
InChIKeyKDNSXFQRUGIEBT-UHFFFAOYSA-N
XLogP3.53
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.53
H-Bond Donors ≤ 52
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-[1-(thiophene-2-carbonylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ME 4-((((4-Ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)thio)acetyl)amino)benzoate
CID 663094
Methyl 3-{2-[(4,5-dimethyl-1,2,4-triazol-3-YL)sulfanyl]acetamido}benzoate
CID 864863
ethyl 4-({[(4-allyl-5-thien-2-yl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoate
CID 1044857
3-[[2-[[4-Ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 644469
3-[2-(5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 645028
4-[[2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 1299194
3-[2-(5-Cyclohexyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 651705
3-[2-(4-Benzyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 651945
3-[2-(4-Benzyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 654848
ethyl 4-[({[4-(prop-2-en-1-yl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 667390
4-({[(4-allyl-5-{[(2-thienylcarbonyl)amino]methyl}-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoic acid
CID 2212622
N-{2-[5-({2-[(3-acetylphenyl)amino]-2-oxoethyl}thio)-4-allyl-4H-1,2,4-triazol-3-yl]ethyl}-2-thiophenecarboxamide
CID 2977207

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[4-prop-2-enyl-5-[1-(thiophene-2-carbonylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[[4-prop-2-enyl-5-[1-(thiophene-2-carbonylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 2959365) is methyl 3-[[2-[[4-prop-2-enyl-5-[1-(thiophene-2-carbonylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[[4-prop-2-enyl-5-[1-(thiophene-2-carbonylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[[4-prop-2-enyl-5-[1-(thiophene-2-carbonylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1C(C)NC(=O)c1cccs1.
What is the InChIKey of methyl 3-[[2-[[4-prop-2-enyl-5-[1-(thiophene-2-carbonylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is KDNSXFQRUGIEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S2/c1-4-10-27-19(14(2)23-20(29)17-9-6-11-32-17)25-26-22(27)33-13-18(28)24-16-8-5-7-15(12-16)21(30)31-3/h4-9,11-12,14H,1,10,13H2,2-3H3,(H,23,29)(H,24,28).
What are the key properties of methyl 3-[[2-[[4-prop-2-enyl-5-[1-(thiophene-2-carbonylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 3-[[2-[[4-prop-2-enyl-5-[1-(thiophene-2-carbonylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 485.59 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 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-[1-(thiophene-2-carbonylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2959365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).