N-[4-(4,10-dihydrothieno[3,2-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide

C27H22N2O2S — CID 15307998

IUPACN-[4-(4,10-dihydrothieno[3,2-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccsc3Cc3ccccc32)cc1
InChIInChI=1S/C27H22N2O2S/c1-18-6-2-4-8-23(18)26(30)28-22-12-10-19(11-13-22)27(31)29-17-21-14-15-32-25(21)16-20-7-3-5-9-24(20)29/h2-15H,16-17H2,1H3,(H,28,30)
InChIKeyOVWKLYGIFZGQOA-UHFFFAOYSA-N
MW438.55 g/mol
LogP6.06
Rot. Bonds3

About N-[4-(4,10-dihydrothieno[3,2-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide

N-[4-(4,10-dihydrothieno[3,2-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide (PubChem CID 15307998) has the molecular formula C27H22N2O2S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[4-(4,10-dihydrothieno[3,2-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-(4,10-dihydrothieno[3,2-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide
PubChem CID15307998
Molecular FormulaC27H22N2O2S
Molecular Weight438.55 g/mol
Exact Mass438.14
IUPAC NameN-[4-(4,10-dihydrothieno[3,2-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccsc3Cc3ccccc32)cc1
InChIInChI=1S/C27H22N2O2S/c1-18-6-2-4-8-23(18)26(30)28-22-12-10-19(11-13-22)27(31)29-17-21-14-15-32-25(21)16-20-7-3-5-9-24(20)29/h2-15H,16-17H2,1H3,(H,28,30)
InChIKeyOVWKLYGIFZGQOA-UHFFFAOYSA-N
XLogP6.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,10-dihydrothieno[3,2-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-(4,10-dihydrothieno[3,2-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide (CID 15307998) is N-[4-(4,10-dihydrothieno[3,2-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-(4,10-dihydrothieno[3,2-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-(4,10-dihydrothieno[3,2-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccsc3Cc3ccccc32)cc1.
What is the InChIKey of N-[4-(4,10-dihydrothieno[3,2-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide?
The InChIKey is OVWKLYGIFZGQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O2S/c1-18-6-2-4-8-23(18)26(30)28-22-12-10-19(11-13-22)27(31)29-17-21-14-15-32-25(21)16-20-7-3-5-9-24(20)29/h2-15H,16-17H2,1H3,(H,28,30).
What are the key properties of N-[4-(4,10-dihydrothieno[3,2-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide?
N-[4-(4,10-dihydrothieno[3,2-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide has a molecular weight of 438.55 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,10-dihydrothieno[3,2-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide is sourced from PubChem (CID 15307998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).