methyl 3-chloro-2-[[4-(N'-propan-2-ylcarbamimidoyl)phenyl]carbamoyl]-1-benzothiophene-6-carboxylate

C21H20ClN3O3S — CID 11476838

IUPACmethyl 3-chloro-2-[[4-(N'-propan-2-ylcarbamimidoyl)phenyl]carbamoyl]-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2c(Cl)c(C(=O)Nc3ccc(/C(N)=N/C(C)C)cc3)sc2c1
InChIInChI=1S/C21H20ClN3O3S/c1-11(2)24-19(23)12-4-7-14(8-5-12)25-20(26)18-17(22)15-9-6-13(21(27)28-3)10-16(15)29-18/h4-11H,1-3H3,(H2,23,24)(H,25,26)
InChIKeyQZAQSWZQQJRBIP-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.71
Rot. Bonds5

About methyl 3-chloro-2-[[4-(N'-propan-2-ylcarbamimidoyl)phenyl]carbamoyl]-1-benzothiophene-6-carboxylate

methyl 3-chloro-2-[[4-(N'-propan-2-ylcarbamimidoyl)phenyl]carbamoyl]-1-benzothiophene-6-carboxylate (PubChem CID 11476838) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is methyl 3-chloro-2-[[4-(N'-propan-2-ylcarbamimidoyl)phenyl]carbamoyl]-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-2-[[4-(N'-propan-2-ylcarbamimidoyl)phenyl]carbamoyl]-1-benzothiophene-6-carboxylate
PubChem CID11476838
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Namemethyl 3-chloro-2-[[4-(N'-propan-2-ylcarbamimidoyl)phenyl]carbamoyl]-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2c(Cl)c(C(=O)Nc3ccc(/C(N)=N/C(C)C)cc3)sc2c1
InChIInChI=1S/C21H20ClN3O3S/c1-11(2)24-19(23)12-4-7-14(8-5-12)25-20(26)18-17(22)15-9-6-13(21(27)28-3)10-16(15)29-18/h4-11H,1-3H3,(H2,23,24)(H,25,26)
InChIKeyQZAQSWZQQJRBIP-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 3-chloro-2-[[4-(N'-propan-2-ylcarbamimidoyl)phenyl]carbamoyl]-1-benzothiophene-6-carboxylate?
The IUPAC name of methyl 3-chloro-2-[[4-(N'-propan-2-ylcarbamimidoyl)phenyl]carbamoyl]-1-benzothiophene-6-carboxylate (CID 11476838) is methyl 3-chloro-2-[[4-(N'-propan-2-ylcarbamimidoyl)phenyl]carbamoyl]-1-benzothiophene-6-carboxylate.
What is the SMILES notation for methyl 3-chloro-2-[[4-(N'-propan-2-ylcarbamimidoyl)phenyl]carbamoyl]-1-benzothiophene-6-carboxylate?
The canonical SMILES for methyl 3-chloro-2-[[4-(N'-propan-2-ylcarbamimidoyl)phenyl]carbamoyl]-1-benzothiophene-6-carboxylate is COC(=O)c1ccc2c(Cl)c(C(=O)Nc3ccc(/C(N)=N/C(C)C)cc3)sc2c1.
What is the InChIKey of methyl 3-chloro-2-[[4-(N'-propan-2-ylcarbamimidoyl)phenyl]carbamoyl]-1-benzothiophene-6-carboxylate?
The InChIKey is QZAQSWZQQJRBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-11(2)24-19(23)12-4-7-14(8-5-12)25-20(26)18-17(22)15-9-6-13(21(27)28-3)10-16(15)29-18/h4-11H,1-3H3,(H2,23,24)(H,25,26).
What are the key properties of methyl 3-chloro-2-[[4-(N'-propan-2-ylcarbamimidoyl)phenyl]carbamoyl]-1-benzothiophene-6-carboxylate?
methyl 3-chloro-2-[[4-(N'-propan-2-ylcarbamimidoyl)phenyl]carbamoyl]-1-benzothiophene-6-carboxylate 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 3-chloro-2-[[4-(N'-propan-2-ylcarbamimidoyl)phenyl]carbamoyl]-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 11476838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).