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

C29H26N2O3S — CID 11317662

IUPACN-[2-methoxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
SMILESCOc1cc(C(=O)N2CCCCc3sccc32)ccc1NC(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C29H26N2O3S/c1-34-26-19-21(29(33)31-17-8-7-13-27-25(31)16-18-35-27)14-15-24(26)30-28(32)23-12-6-5-11-22(23)20-9-3-2-4-10-20/h2-6,9-12,14-16,18-19H,7-8,13,17H2,1H3,(H,30,32)
InChIKeyLTZZPEJJGSQGSD-UHFFFAOYSA-N
MW482.61 g/mol
LogP6.66
Rot. Bonds5

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

N-[2-methoxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide (PubChem CID 11317662) has the molecular formula C29H26N2O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-[2-methoxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[2-methoxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
PubChem CID11317662
Molecular FormulaC29H26N2O3S
Molecular Weight482.61 g/mol
Exact Mass482.17
IUPAC NameN-[2-methoxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
SMILESCOc1cc(C(=O)N2CCCCc3sccc32)ccc1NC(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C29H26N2O3S/c1-34-26-19-21(29(33)31-17-8-7-13-27-25(31)16-18-35-27)14-15-24(26)30-28(32)23-12-6-5-11-22(23)20-9-3-2-4-10-20/h2-6,9-12,14-16,18-19H,7-8,13,17H2,1H3,(H,30,32)
InChIKeyLTZZPEJJGSQGSD-UHFFFAOYSA-N
XLogP6.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?
The IUPAC name of N-[2-methoxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide (CID 11317662) is N-[2-methoxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[2-methoxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[2-methoxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide is COc1cc(C(=O)N2CCCCc3sccc32)ccc1NC(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[2-methoxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?
The InChIKey is LTZZPEJJGSQGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O3S/c1-34-26-19-21(29(33)31-17-8-7-13-27-25(31)16-18-35-27)14-15-24(26)30-28(32)23-12-6-5-11-22(23)20-9-3-2-4-10-20/h2-6,9-12,14-16,18-19H,7-8,13,17H2,1H3,(H,30,32).
What are the key properties of N-[2-methoxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?
N-[2-methoxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide has a molecular weight of 482.61 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide is sourced from PubChem (CID 11317662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).