propan-2-yl 4-chloro-3-[[2-[[4-ethyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C22H24ClN5O5S — CID 3516057

IUPACpropan-2-yl 4-chloro-3-[[2-[[4-ethyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(C(=O)OC(C)C)ccc1Cl
InChIInChI=1S/C22H24ClN5O5S/c1-4-28-18(11-24-20(30)17-6-5-9-32-17)26-27-22(28)34-12-19(29)25-16-10-14(7-8-15(16)23)21(31)33-13(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyZTIHEZQGBRPENE-UHFFFAOYSA-N
MW505.98 g/mol
LogP3.77
Rot. Bonds10

About propan-2-yl 4-chloro-3-[[2-[[4-ethyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

propan-2-yl 4-chloro-3-[[2-[[4-ethyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3516057) has the molecular formula C22H24ClN5O5S and a molecular weight of 505.98 g/mol. Its IUPAC name is propan-2-yl 4-chloro-3-[[2-[[4-ethyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-chloro-3-[[2-[[4-ethyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID3516057
Molecular FormulaC22H24ClN5O5S
Molecular Weight505.98 g/mol
Exact Mass505.12
IUPAC Namepropan-2-yl 4-chloro-3-[[2-[[4-ethyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(C(=O)OC(C)C)ccc1Cl
InChIInChI=1S/C22H24ClN5O5S/c1-4-28-18(11-24-20(30)17-6-5-9-32-17)26-27-22(28)34-12-19(29)25-16-10-14(7-8-15(16)23)21(31)33-13(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyZTIHEZQGBRPENE-UHFFFAOYSA-N
XLogP3.77
TPSA128.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.98
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze propan-2-yl 4-chloro-3-[[2-[[4-ethyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate 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

ethyl 4-chloro-3-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4541936
4-chloro-3-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 4303467
N-[[5-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 6495379
4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3466950
propan-2-yl 4-chloro-3-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2965793
ethyl 4-chloro-3-[[2-[[4-ethyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4681243
N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 3896473
3-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-chlorobenzoic acid
CID 3893885
N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 6495373
3,4-dichloro-N-[[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360491
N-[[4-ethyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 17019205
N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3317079

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-chloro-3-[[2-[[4-ethyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-chloro-3-[[2-[[4-ethyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 3516057) is propan-2-yl 4-chloro-3-[[2-[[4-ethyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-chloro-3-[[2-[[4-ethyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-chloro-3-[[2-[[4-ethyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(C(=O)OC(C)C)ccc1Cl.
What is the InChIKey of propan-2-yl 4-chloro-3-[[2-[[4-ethyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is ZTIHEZQGBRPENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O5S/c1-4-28-18(11-24-20(30)17-6-5-9-32-17)26-27-22(28)34-12-19(29)25-16-10-14(7-8-15(16)23)21(31)33-13(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,24,30)(H,25,29).
What are the key properties of propan-2-yl 4-chloro-3-[[2-[[4-ethyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
propan-2-yl 4-chloro-3-[[2-[[4-ethyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 505.98 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-chloro-3-[[2-[[4-ethyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3516057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).