propan-2-yl 5-carbamoyl-2-[[2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate

C23H26ClN5O5S2 — CID 19731598

IUPACpropan-2-yl 5-carbamoyl-2-[[2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCn1c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC(C)C)nnc1-c1cc(Cl)ccc1OC
InChIInChI=1S/C23H26ClN5O5S2/c1-6-29-20(14-9-13(24)7-8-15(14)33-5)27-28-23(29)35-10-16(30)26-21-17(22(32)34-11(2)3)12(4)18(36-21)19(25)31/h7-9,11H,6,10H2,1-5H3,(H2,25,31)(H,26,30)
InChIKeyVZJHYLQDVPKFDF-UHFFFAOYSA-N
MW552.08 g/mol
LogP4.39
Rot. Bonds10

About propan-2-yl 5-carbamoyl-2-[[2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate

propan-2-yl 5-carbamoyl-2-[[2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 19731598) has the molecular formula C23H26ClN5O5S2 and a molecular weight of 552.08 g/mol. Its IUPAC name is propan-2-yl 5-carbamoyl-2-[[2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-carbamoyl-2-[[2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID19731598
Molecular FormulaC23H26ClN5O5S2
Molecular Weight552.08 g/mol
Exact Mass551.11
IUPAC Namepropan-2-yl 5-carbamoyl-2-[[2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCn1c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC(C)C)nnc1-c1cc(Cl)ccc1OC
InChIInChI=1S/C23H26ClN5O5S2/c1-6-29-20(14-9-13(24)7-8-15(14)33-5)27-28-23(29)35-10-16(30)26-21-17(22(32)34-11(2)3)12(4)18(36-21)19(25)31/h7-9,11H,6,10H2,1-5H3,(H2,25,31)(H,26,30)
InChIKeyVZJHYLQDVPKFDF-UHFFFAOYSA-N
XLogP4.39
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.08
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze propan-2-yl 5-carbamoyl-2-[[2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 5-carbamoyl-2-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19638311
ethyl 5-carbamoyl-2-[[2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19730991
methyl 5-carbamoyl-2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19639868
propan-2-yl 5-carbamoyl-2-[[2-[[5-(4-cyclopentyloxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19642213
propan-2-yl 5-carbamoyl-2-[[2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19722721
ethyl 2-[[2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19731607
propan-2-yl 5-carbamoyl-2-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 21165203
2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19731659
methyl 2-[[2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 17266200
ethyl 5-carbamoyl-2-[[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19730464
propan-2-yl 5-carbamoyl-2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19733396
ethyl 5-carbamoyl-2-[[2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17302108

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-carbamoyl-2-[[2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of propan-2-yl 5-carbamoyl-2-[[2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 19731598) is propan-2-yl 5-carbamoyl-2-[[2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-carbamoyl-2-[[2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 5-carbamoyl-2-[[2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is CCn1c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC(C)C)nnc1-c1cc(Cl)ccc1OC.
What is the InChIKey of propan-2-yl 5-carbamoyl-2-[[2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is VZJHYLQDVPKFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O5S2/c1-6-29-20(14-9-13(24)7-8-15(14)33-5)27-28-23(29)35-10-16(30)26-21-17(22(32)34-11(2)3)12(4)18(36-21)19(25)31/h7-9,11H,6,10H2,1-5H3,(H2,25,31)(H,26,30).
What are the key properties of propan-2-yl 5-carbamoyl-2-[[2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
propan-2-yl 5-carbamoyl-2-[[2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 552.08 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-carbamoyl-2-[[2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19731598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).