3-chloro-N-[[2-ethoxy-5-(4-isocyanophenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C32H32ClN3O2S — CID 59683563

IUPAC3-chloro-N-[[2-ethoxy-5-(4-isocyanophenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILES[C-]#[N+]c1ccc(-c2ccc(OCC)c(CN(C(=O)c3sc4ccccc4c3Cl)C3CCC(NC)CC3)c2)cc1
InChIInChI=1S/C32H32ClN3O2S/c1-4-38-28-18-11-22(21-9-12-24(34-2)13-10-21)19-23(28)20-36(26-16-14-25(35-3)15-17-26)32(37)31-30(33)27-7-5-6-8-29(27)39-31/h5-13,18-19,25-26,35H,4,14-17,20H2,1,3H3
InChIKeyQKZBROUXZISVPX-UHFFFAOYSA-N
MW558.15 g/mol
LogP8.34
Rot. Bonds8

About 3-chloro-N-[[2-ethoxy-5-(4-isocyanophenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[[2-ethoxy-5-(4-isocyanophenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 59683563) has the molecular formula C32H32ClN3O2S and a molecular weight of 558.15 g/mol. Its IUPAC name is 3-chloro-N-[[2-ethoxy-5-(4-isocyanophenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[2-ethoxy-5-(4-isocyanophenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID59683563
Molecular FormulaC32H32ClN3O2S
Molecular Weight558.15 g/mol
Exact Mass557.19
IUPAC Name3-chloro-N-[[2-ethoxy-5-(4-isocyanophenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILES[C-]#[N+]c1ccc(-c2ccc(OCC)c(CN(C(=O)c3sc4ccccc4c3Cl)C3CCC(NC)CC3)c2)cc1
InChIInChI=1S/C32H32ClN3O2S/c1-4-38-28-18-11-22(21-9-12-24(34-2)13-10-21)19-23(28)20-36(26-16-14-25(35-3)15-17-26)32(37)31-30(33)27-7-5-6-8-29(27)39-31/h5-13,18-19,25-26,35H,4,14-17,20H2,1,3H3
InChIKeyQKZBROUXZISVPX-UHFFFAOYSA-N
XLogP8.34
TPSA45.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.15
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-ethoxy-5-(4-isocyanophenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[2-ethoxy-5-(4-isocyanophenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 59683563) is 3-chloro-N-[[2-ethoxy-5-(4-isocyanophenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[2-ethoxy-5-(4-isocyanophenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[2-ethoxy-5-(4-isocyanophenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is [C-]#[N+]c1ccc(-c2ccc(OCC)c(CN(C(=O)c3sc4ccccc4c3Cl)C3CCC(NC)CC3)c2)cc1.
What is the InChIKey of 3-chloro-N-[[2-ethoxy-5-(4-isocyanophenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is QKZBROUXZISVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN3O2S/c1-4-38-28-18-11-22(21-9-12-24(34-2)13-10-21)19-23(28)20-36(26-16-14-25(35-3)15-17-26)32(37)31-30(33)27-7-5-6-8-29(27)39-31/h5-13,18-19,25-26,35H,4,14-17,20H2,1,3H3.
What are the key properties of 3-chloro-N-[[2-ethoxy-5-(4-isocyanophenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[2-ethoxy-5-(4-isocyanophenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 558.15 g/mol, XLogP of 8.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-ethoxy-5-(4-isocyanophenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 59683563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).