N-[5-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)thiophen-2-yl]-2-methylbenzamide

C23H19ClN2O3S — CID 22903493

IUPACN-[5-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)thiophen-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(=O)c3cc(Cl)ccc32)s1
InChIInChI=1S/C23H19ClN2O3S/c1-14-5-2-3-6-16(14)22(28)25-21-11-10-20(30-21)23(29)26-12-4-7-19(27)17-13-15(24)8-9-18(17)26/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,25,28)
InChIKeyKTGFWCNRJCHXJO-UHFFFAOYSA-N
MW438.94 g/mol
LogP5.59
Rot. Bonds3

About N-[5-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)thiophen-2-yl]-2-methylbenzamide

N-[5-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)thiophen-2-yl]-2-methylbenzamide (PubChem CID 22903493) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is N-[5-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)thiophen-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)thiophen-2-yl]-2-methylbenzamide
PubChem CID22903493
Molecular FormulaC23H19ClN2O3S
Molecular Weight438.94 g/mol
Exact Mass438.08
IUPAC NameN-[5-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)thiophen-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(=O)c3cc(Cl)ccc32)s1
InChIInChI=1S/C23H19ClN2O3S/c1-14-5-2-3-6-16(14)22(28)25-21-11-10-20(30-21)23(29)26-12-4-7-19(27)17-13-15(24)8-9-18(17)26/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,25,28)
InChIKeyKTGFWCNRJCHXJO-UHFFFAOYSA-N
XLogP5.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)thiophen-2-yl]-2-methylbenzamide?
The IUPAC name of N-[5-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)thiophen-2-yl]-2-methylbenzamide (CID 22903493) is N-[5-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)thiophen-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[5-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)thiophen-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[5-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)thiophen-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(=O)c3cc(Cl)ccc32)s1.
What is the InChIKey of N-[5-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)thiophen-2-yl]-2-methylbenzamide?
The InChIKey is KTGFWCNRJCHXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c1-14-5-2-3-6-16(14)22(28)25-21-11-10-20(30-21)23(29)26-12-4-7-19(27)17-13-15(24)8-9-18(17)26/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,25,28).
What are the key properties of N-[5-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)thiophen-2-yl]-2-methylbenzamide?
N-[5-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)thiophen-2-yl]-2-methylbenzamide has a molecular weight of 438.94 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)thiophen-2-yl]-2-methylbenzamide is sourced from PubChem (CID 22903493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).