3-chloro-N-(4-methylphenyl)-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carboxamide

C20H20ClN3OS — CID 11223954

IUPAC3-chloro-N-(4-methylphenyl)-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3cc(/C(N)=N/C(C)C)ccc3c2Cl)cc1
InChIInChI=1S/C20H20ClN3OS/c1-11(2)23-19(22)13-6-9-15-16(10-13)26-18(17(15)21)20(25)24-14-7-4-12(3)5-8-14/h4-11H,1-3H3,(H2,22,23)(H,24,25)
InChIKeyPAXMFEXPBDASPC-UHFFFAOYSA-N
MW385.92 g/mol
LogP5.23
Rot. Bonds4

About 3-chloro-N-(4-methylphenyl)-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(4-methylphenyl)-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carboxamide (PubChem CID 11223954) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is 3-chloro-N-(4-methylphenyl)-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(4-methylphenyl)-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carboxamide
PubChem CID11223954
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name3-chloro-N-(4-methylphenyl)-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3cc(/C(N)=N/C(C)C)ccc3c2Cl)cc1
InChIInChI=1S/C20H20ClN3OS/c1-11(2)23-19(22)13-6-9-15-16(10-13)26-18(17(15)21)20(25)24-14-7-4-12(3)5-8-14/h4-11H,1-3H3,(H2,22,23)(H,24,25)
InChIKeyPAXMFEXPBDASPC-UHFFFAOYSA-N
XLogP5.23
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.92
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-N-(4-methylphenyl)-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(4-methylphenyl)-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carboxamide (CID 11223954) is 3-chloro-N-(4-methylphenyl)-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(4-methylphenyl)-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(4-methylphenyl)-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carboxamide is Cc1ccc(NC(=O)c2sc3cc(/C(N)=N/C(C)C)ccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-N-(4-methylphenyl)-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carboxamide?
The InChIKey is PAXMFEXPBDASPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c1-11(2)23-19(22)13-6-9-15-16(10-13)26-18(17(15)21)20(25)24-14-7-4-12(3)5-8-14/h4-11H,1-3H3,(H2,22,23)(H,24,25).
What are the key properties of 3-chloro-N-(4-methylphenyl)-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(4-methylphenyl)-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carboxamide has a molecular weight of 385.92 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-methylphenyl)-6-(N'-propan-2-ylcarbamimidoyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11223954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).