2-chloro-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide

C22H19ClN2O2S — CID 11418441

IUPAC2-chloro-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1)c1ccccc1Cl
InChIInChI=1S/C22H19ClN2O2S/c23-18-6-2-1-5-17(18)21(26)24-16-10-8-15(9-11-16)22(27)25-13-4-3-7-20-19(25)12-14-28-20/h1-2,5-6,8-12,14H,3-4,7,13H2,(H,24,26)
InChIKeyRCIUOILUJSOGMK-UHFFFAOYSA-N
MW410.93 g/mol
LogP5.64
Rot. Bonds3

About 2-chloro-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide

2-chloro-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide (PubChem CID 11418441) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is 2-chloro-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
PubChem CID11418441
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC Name2-chloro-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1)c1ccccc1Cl
InChIInChI=1S/C22H19ClN2O2S/c23-18-6-2-1-5-17(18)21(26)24-16-10-8-15(9-11-16)22(27)25-13-4-3-7-20-19(25)12-14-28-20/h1-2,5-6,8-12,14H,3-4,7,13H2,(H,24,26)
InChIKeyRCIUOILUJSOGMK-UHFFFAOYSA-N
XLogP5.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide (CID 11418441) is 2-chloro-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide is O=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide?
The InChIKey is RCIUOILUJSOGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c23-18-6-2-1-5-17(18)21(26)24-16-10-8-15(9-11-16)22(27)25-13-4-3-7-20-19(25)12-14-28-20/h1-2,5-6,8-12,14H,3-4,7,13H2,(H,24,26).
What are the key properties of 2-chloro-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide?
2-chloro-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide has a molecular weight of 410.93 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide is sourced from PubChem (CID 11418441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).