3-chloro-6-methoxy-N-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzothiophene-2-carboxamide

C20H20ClN3O2S — CID 11476126

IUPAC3-chloro-6-methoxy-N-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)Nc3ccc(/C(N)=N/C(C)C)cc3)sc2c1
InChIInChI=1S/C20H20ClN3O2S/c1-11(2)23-19(22)12-4-6-13(7-5-12)24-20(25)18-17(21)15-9-8-14(26-3)10-16(15)27-18/h4-11H,1-3H3,(H2,22,23)(H,24,25)
InChIKeyQYVSVVMIGBVJHU-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.93
Rot. Bonds5

About 3-chloro-6-methoxy-N-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzothiophene-2-carboxamide

3-chloro-6-methoxy-N-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 11476126) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 3-chloro-6-methoxy-N-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-methoxy-N-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID11476126
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name3-chloro-6-methoxy-N-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)Nc3ccc(/C(N)=N/C(C)C)cc3)sc2c1
InChIInChI=1S/C20H20ClN3O2S/c1-11(2)23-19(22)12-4-6-13(7-5-12)24-20(25)18-17(21)15-9-8-14(26-3)10-16(15)27-18/h4-11H,1-3H3,(H2,22,23)(H,24,25)
InChIKeyQYVSVVMIGBVJHU-UHFFFAOYSA-N
XLogP4.93
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-chloro-6-methoxy-N-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-methoxy-N-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzothiophene-2-carboxamide (CID 11476126) is 3-chloro-6-methoxy-N-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-methoxy-N-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-methoxy-N-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzothiophene-2-carboxamide is COc1ccc2c(Cl)c(C(=O)Nc3ccc(/C(N)=N/C(C)C)cc3)sc2c1.
What is the InChIKey of 3-chloro-6-methoxy-N-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is QYVSVVMIGBVJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-11(2)23-19(22)12-4-6-13(7-5-12)24-20(25)18-17(21)15-9-8-14(26-3)10-16(15)27-18/h4-11H,1-3H3,(H2,22,23)(H,24,25).
What are the key properties of 3-chloro-6-methoxy-N-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-6-methoxy-N-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 401.92 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methoxy-N-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11476126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).