N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide

C29H23ClN2O2S — CID 134611533

IUPACN-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide
SMILESO=C(NCc1csc2cc(Cl)ccc12)c1cccc(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIInChI=1S/C29H23ClN2O2S/c30-25-11-12-26-24(19-35-27(26)16-25)17-31-29(34)23-5-3-4-22(15-23)14-20-7-9-21(10-8-20)18-32-13-2-1-6-28(32)33/h1-13,15-16,19H,14,17-18H2,(H,31,34)
InChIKeyVXLDLGUIMADSGG-UHFFFAOYSA-N
MW499.04 g/mol
LogP6.29
Rot. Bonds7

About N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide

N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide (PubChem CID 134611533) has the molecular formula C29H23ClN2O2S and a molecular weight of 499.04 g/mol. Its IUPAC name is N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide
PubChem CID134611533
Molecular FormulaC29H23ClN2O2S
Molecular Weight499.04 g/mol
Exact Mass498.12
IUPAC NameN-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide
SMILESO=C(NCc1csc2cc(Cl)ccc12)c1cccc(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIInChI=1S/C29H23ClN2O2S/c30-25-11-12-26-24(19-35-27(26)16-25)17-31-29(34)23-5-3-4-22(15-23)14-20-7-9-21(10-8-20)18-32-13-2-1-6-28(32)33/h1-13,15-16,19H,14,17-18H2,(H,31,34)
InChIKeyVXLDLGUIMADSGG-UHFFFAOYSA-N
XLogP6.29
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.04
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide?
The IUPAC name of N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide (CID 134611533) is N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide.
What is the SMILES notation for N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide?
The canonical SMILES for N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide is O=C(NCc1csc2cc(Cl)ccc12)c1cccc(Cc2ccc(Cn3ccccc3=O)cc2)c1.
What is the InChIKey of N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide?
The InChIKey is VXLDLGUIMADSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O2S/c30-25-11-12-26-24(19-35-27(26)16-25)17-31-29(34)23-5-3-4-22(15-23)14-20-7-9-21(10-8-20)18-32-13-2-1-6-28(32)33/h1-13,15-16,19H,14,17-18H2,(H,31,34).
What are the key properties of N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide?
N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide has a molecular weight of 499.04 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 134611533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).