[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate

C19H18ClN5O4S — CID 30406157

IUPAC[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate
SMILESO=C(COC(=O)CCCNC(=O)c1ccsc1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C19H18ClN5O4S/c20-14-3-4-16(25-12-21-11-23-25)15(8-14)24-17(26)9-29-18(27)2-1-6-22-19(28)13-5-7-30-10-13/h3-5,7-8,10-12H,1-2,6,9H2,(H,22,28)(H,24,26)
InChIKeyZLKLBJODGXNQQC-UHFFFAOYSA-N
MW447.90 g/mol
LogP2.67
Rot. Bonds9

About [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate (PubChem CID 30406157) has the molecular formula C19H18ClN5O4S and a molecular weight of 447.90 g/mol. Its IUPAC name is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate.

Molecular Properties

Compound Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate
PubChem CID30406157
Molecular FormulaC19H18ClN5O4S
Molecular Weight447.90 g/mol
Exact Mass447.08
IUPAC Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate
SMILESO=C(COC(=O)CCCNC(=O)c1ccsc1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C19H18ClN5O4S/c20-14-3-4-16(25-12-21-11-23-25)15(8-14)24-17(26)9-29-18(27)2-1-6-22-19(28)13-5-7-30-10-13/h3-5,7-8,10-12H,1-2,6,9H2,(H,22,28)(H,24,26)
InChIKeyZLKLBJODGXNQQC-UHFFFAOYSA-N
XLogP2.67
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 7968645
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate
CID 7796667
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776969
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate
CID 8815692
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8612965
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620603
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985556
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969145
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140929
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 43046912
2-O-[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505482
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 46791311

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate?
The IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate (CID 30406157) is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate.
What is the SMILES notation for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate?
The canonical SMILES for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate is O=C(COC(=O)CCCNC(=O)c1ccsc1)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate?
The InChIKey is ZLKLBJODGXNQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O4S/c20-14-3-4-16(25-12-21-11-23-25)15(8-14)24-17(26)9-29-18(27)2-1-6-22-19(28)13-5-7-30-10-13/h3-5,7-8,10-12H,1-2,6,9H2,(H,22,28)(H,24,26).
What are the key properties of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate?
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate has a molecular weight of 447.90 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate is sourced from PubChem (CID 30406157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).