methyl 4-[[3-chloro-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carbonyl]amino]benzoate

C21H20ClN3O3S — CID 11442690

IUPACmethyl 4-[[3-chloro-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2sc3cc(/C(N)=N/C(C)C)ccc3c2Cl)cc1
InChIInChI=1S/C21H20ClN3O3S/c1-11(2)24-19(23)13-6-9-15-16(10-13)29-18(17(15)22)20(26)25-14-7-4-12(5-8-14)21(27)28-3/h4-11H,1-3H3,(H2,23,24)(H,25,26)
InChIKeyKQWAPNANMJQRGO-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.71
Rot. Bonds5

About methyl 4-[[3-chloro-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carbonyl]amino]benzoate

methyl 4-[[3-chloro-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carbonyl]amino]benzoate (PubChem CID 11442690) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is methyl 4-[[3-chloro-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-chloro-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carbonyl]amino]benzoate
PubChem CID11442690
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Namemethyl 4-[[3-chloro-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2sc3cc(/C(N)=N/C(C)C)ccc3c2Cl)cc1
InChIInChI=1S/C21H20ClN3O3S/c1-11(2)24-19(23)13-6-9-15-16(10-13)29-18(17(15)22)20(26)25-14-7-4-12(5-8-14)21(27)28-3/h4-11H,1-3H3,(H2,23,24)(H,25,26)
InChIKeyKQWAPNANMJQRGO-UHFFFAOYSA-N
XLogP4.71
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-chloro-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-chloro-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carbonyl]amino]benzoate (CID 11442690) is methyl 4-[[3-chloro-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-chloro-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-chloro-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2sc3cc(/C(N)=N/C(C)C)ccc3c2Cl)cc1.
What is the InChIKey of methyl 4-[[3-chloro-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carbonyl]amino]benzoate?
The InChIKey is KQWAPNANMJQRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-11(2)24-19(23)13-6-9-15-16(10-13)29-18(17(15)22)20(26)25-14-7-4-12(5-8-14)21(27)28-3/h4-11H,1-3H3,(H2,23,24)(H,25,26).
What are the key properties of methyl 4-[[3-chloro-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carbonyl]amino]benzoate?
methyl 4-[[3-chloro-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carbonyl]amino]benzoate has a molecular weight of 429.93 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-chloro-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carbonyl]amino]benzoate is sourced from PubChem (CID 11442690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).