N-[4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]-N-(pyridin-3-ylmethyl)formamide

C30H23ClN2O2S — CID 22620216

IUPACN-[4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]-N-(pyridin-3-ylmethyl)formamide
SMILESO=CN(Cc1cccnc1)c1ccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)cc1
InChIInChI=1S/C30H23ClN2O2S/c31-25-10-13-29(35-20-22-5-2-1-3-6-22)28(17-25)27-14-16-36-30(27)24-8-11-26(12-9-24)33(21-34)19-23-7-4-15-32-18-23/h1-18,21H,19-20H2
InChIKeyGURPSWANKQUCFK-UHFFFAOYSA-N
MW511.05 g/mol
LogP7.87
Rot. Bonds9

About N-[4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]-N-(pyridin-3-ylmethyl)formamide

N-[4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]-N-(pyridin-3-ylmethyl)formamide (PubChem CID 22620216) has the molecular formula C30H23ClN2O2S and a molecular weight of 511.05 g/mol. Its IUPAC name is N-[4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]-N-(pyridin-3-ylmethyl)formamide.

Molecular Properties

Compound NameN-[4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]-N-(pyridin-3-ylmethyl)formamide
PubChem CID22620216
Molecular FormulaC30H23ClN2O2S
Molecular Weight511.05 g/mol
Exact Mass510.12
IUPAC NameN-[4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]-N-(pyridin-3-ylmethyl)formamide
SMILESO=CN(Cc1cccnc1)c1ccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)cc1
InChIInChI=1S/C30H23ClN2O2S/c31-25-10-13-29(35-20-22-5-2-1-3-6-22)28(17-25)27-14-16-36-30(27)24-8-11-26(12-9-24)33(21-34)19-23-7-4-15-32-18-23/h1-18,21H,19-20H2
InChIKeyGURPSWANKQUCFK-UHFFFAOYSA-N
XLogP7.87
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.05
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]-N-(pyridin-3-ylmethyl)formamide?
The IUPAC name of N-[4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]-N-(pyridin-3-ylmethyl)formamide (CID 22620216) is N-[4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]-N-(pyridin-3-ylmethyl)formamide.
What is the SMILES notation for N-[4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]-N-(pyridin-3-ylmethyl)formamide?
The canonical SMILES for N-[4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]-N-(pyridin-3-ylmethyl)formamide is O=CN(Cc1cccnc1)c1ccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)cc1.
What is the InChIKey of N-[4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]-N-(pyridin-3-ylmethyl)formamide?
The InChIKey is GURPSWANKQUCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN2O2S/c31-25-10-13-29(35-20-22-5-2-1-3-6-22)28(17-25)27-14-16-36-30(27)24-8-11-26(12-9-24)33(21-34)19-23-7-4-15-32-18-23/h1-18,21H,19-20H2.
What are the key properties of N-[4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]-N-(pyridin-3-ylmethyl)formamide?
N-[4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]-N-(pyridin-3-ylmethyl)formamide has a molecular weight of 511.05 g/mol, XLogP of 7.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]-N-(pyridin-3-ylmethyl)formamide is sourced from PubChem (CID 22620216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).