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

C30H32ClN3O2S — CID 24815576

IUPAC3-chloro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccnc(C)c3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C30H32ClN3O2S/c1-19-16-21(14-15-33-19)20-8-13-26(36-3)22(17-20)18-34(24-11-9-23(32-2)10-12-24)30(35)29-28(31)25-6-4-5-7-27(25)37-29/h4-8,13-17,23-24,32H,9-12,18H2,1-3H3
InChIKeySLZPYZXEWJIQFK-UHFFFAOYSA-N
MW534.13 g/mol
LogP7.11
Rot. Bonds7

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

3-chloro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 24815576) has the molecular formula C30H32ClN3O2S and a molecular weight of 534.13 g/mol. Its IUPAC name is 3-chloro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID24815576
Molecular FormulaC30H32ClN3O2S
Molecular Weight534.13 g/mol
Exact Mass533.19
IUPAC Name3-chloro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccnc(C)c3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C30H32ClN3O2S/c1-19-16-21(14-15-33-19)20-8-13-26(36-3)22(17-20)18-34(24-11-9-23(32-2)10-12-24)30(35)29-28(31)25-6-4-5-7-27(25)37-29/h4-8,13-17,23-24,32H,9-12,18H2,1-3H3
InChIKeySLZPYZXEWJIQFK-UHFFFAOYSA-N
XLogP7.11
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.13
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 24815576) is 3-chloro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccnc(C)c3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is SLZPYZXEWJIQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O2S/c1-19-16-21(14-15-33-19)20-8-13-26(36-3)22(17-20)18-34(24-11-9-23(32-2)10-12-24)30(35)29-28(31)25-6-4-5-7-27(25)37-29/h4-8,13-17,23-24,32H,9-12,18H2,1-3H3.
What are the key properties of 3-chloro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 534.13 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24815576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).