3-chloro-N-[4-(hexanoylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

C33H36ClN3O2S — CID 73332791

IUPAC3-chloro-N-[4-(hexanoylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCCCCCC(=O)NC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C33H36ClN3O2S/c1-2-3-4-12-30(38)36-26-13-15-27(16-14-26)37(33(39)32-31(34)28-10-5-6-11-29(28)40-32)22-23-8-7-9-25(21-23)24-17-19-35-20-18-24/h5-11,17-21,26-27H,2-4,12-16,22H2,1H3,(H,36,38)
InChIKeySTWCPNVBBKJKRV-UHFFFAOYSA-N
MW574.19 g/mol
LogP8.27
Rot. Bonds10

About 3-chloro-N-[4-(hexanoylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[4-(hexanoylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 73332791) has the molecular formula C33H36ClN3O2S and a molecular weight of 574.19 g/mol. Its IUPAC name is 3-chloro-N-[4-(hexanoylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-(hexanoylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID73332791
Molecular FormulaC33H36ClN3O2S
Molecular Weight574.19 g/mol
Exact Mass573.22
IUPAC Name3-chloro-N-[4-(hexanoylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCCCCCC(=O)NC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C33H36ClN3O2S/c1-2-3-4-12-30(38)36-26-13-15-27(16-14-26)37(33(39)32-31(34)28-10-5-6-11-29(28)40-32)22-23-8-7-9-25(21-23)24-17-19-35-20-18-24/h5-11,17-21,26-27H,2-4,12-16,22H2,1H3,(H,36,38)
InChIKeySTWCPNVBBKJKRV-UHFFFAOYSA-N
XLogP8.27
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.19
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(hexanoylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-(hexanoylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 73332791) is 3-chloro-N-[4-(hexanoylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(hexanoylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(hexanoylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is CCCCCC(=O)NC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[4-(hexanoylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is STWCPNVBBKJKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3O2S/c1-2-3-4-12-30(38)36-26-13-15-27(16-14-26)37(33(39)32-31(34)28-10-5-6-11-29(28)40-32)22-23-8-7-9-25(21-23)24-17-19-35-20-18-24/h5-11,17-21,26-27H,2-4,12-16,22H2,1H3,(H,36,38).
What are the key properties of 3-chloro-N-[4-(hexanoylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-(hexanoylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 574.19 g/mol, XLogP of 8.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(hexanoylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 73332791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).