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

C22H17Cl3N2O2S — CID 57030756

IUPAC3,5-dichloro-N-[3-chloro-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCCc3sccc32)c(Cl)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H17Cl3N2O2S/c23-14-9-13(10-15(24)11-14)21(28)26-16-4-5-17(18(25)12-16)22(29)27-7-2-1-3-20-19(27)6-8-30-20/h4-6,8-12H,1-3,7H2,(H,26,28)
InChIKeyLTVVCKPAFROLEF-UHFFFAOYSA-N
MW479.82 g/mol
LogP6.94
Rot. Bonds3

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

3,5-dichloro-N-[3-chloro-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide (PubChem CID 57030756) has the molecular formula C22H17Cl3N2O2S and a molecular weight of 479.82 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-chloro-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[3-chloro-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
PubChem CID57030756
Molecular FormulaC22H17Cl3N2O2S
Molecular Weight479.82 g/mol
Exact Mass478.01
IUPAC Name3,5-dichloro-N-[3-chloro-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCCc3sccc32)c(Cl)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H17Cl3N2O2S/c23-14-9-13(10-15(24)11-14)21(28)26-16-4-5-17(18(25)12-16)22(29)27-7-2-1-3-20-19(27)6-8-30-20/h4-6,8-12H,1-3,7H2,(H,26,28)
InChIKeyLTVVCKPAFROLEF-UHFFFAOYSA-N
XLogP6.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.82
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-chloro-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[3-chloro-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide (CID 57030756) is 3,5-dichloro-N-[3-chloro-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[3-chloro-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[3-chloro-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide is O=C(Nc1ccc(C(=O)N2CCCCc3sccc32)c(Cl)c1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[3-chloro-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide?
The InChIKey is LTVVCKPAFROLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3N2O2S/c23-14-9-13(10-15(24)11-14)21(28)26-16-4-5-17(18(25)12-16)22(29)27-7-2-1-3-20-19(27)6-8-30-20/h4-6,8-12H,1-3,7H2,(H,26,28).
What are the key properties of 3,5-dichloro-N-[3-chloro-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide?
3,5-dichloro-N-[3-chloro-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide has a molecular weight of 479.82 g/mol, XLogP of 6.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[3-chloro-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide is sourced from PubChem (CID 57030756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).